2017 publication guidelines for structural modelling of small-angle scattering data from biomolecules in solution: an update
Identifieur interne : 000468 ( Pmc/Checkpoint ); précédent : 000467; suivant : 0004692017 publication guidelines for structural modelling of small-angle scattering data from biomolecules in solution: an update
Auteurs : Jill Trewhella [Australie] ; Anthony P. Duff [Australie] ; Dominique Durand [France] ; Frank Gabel [France] ; J. Mitchell Guss [Australie] ; Wayne A. Hendrickson [États-Unis] ; Greg L. Hura [États-Unis] ; David A. Jacques [Australie] ; Nigel M. Kirby [Australie] ; Ann H. Kwan [Australie] ; Javier Pérez [France] ; Lois Pollack [États-Unis] ; Timothy M. Ryan [Australie] ; Andrej Sali [États-Unis] ; Dina Schneidman-Duhovny [Israël] ; Torsten Schwede [Suisse] ; Dmitri I. Svergun [Allemagne] ; Masaaki Sugiyama [Japon] ; John A. Tainer [États-Unis] ; Patrice Vachette [France] ; John Westbrook [États-Unis] ; Andrew E. Whitten [Australie]Source :
- Acta Crystallographica. Section D, Structural Biology [ 2059-7983 ] ; 2017.
Abstract
Updated guidelines are presented for publishing biomolecular small-angle scattering (SAS) experiments so that readers can independently assess the quality of the data and models presented. The focus is on solution scattering experiments with either X-rays (SAXS) or neutrons (SANS), where the primary goal is the generation and testing of three-dimensional models, particularly in the context of integrative/hybrid structural modelling.
Url:
DOI: 10.1107/S2059798317011597
PubMed: 28876235
PubMed Central: 5586245
Affiliations:
Links toward previous steps (curation, corpus...)
Links to Exploration step
PMC:5586245Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">2017 publication guidelines for structural modelling of small-angle scattering data from biomolecules in solution: an update</title><author><name sortKey="Trewhella, Jill" sort="Trewhella, Jill" uniqKey="Trewhella J" first="Jill" last="Trewhella">Jill Trewhella</name><affiliation wicri:level="1"><nlm:aff id="a">School of Life and Environmental Sciences,<institution>The University of Sydney</institution>, NSW 2006,<country>Australia</country></nlm:aff><country xml:lang="fr">Australie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Duff, Anthony P" sort="Duff, Anthony P" uniqKey="Duff A" first="Anthony P." last="Duff">Anthony P. Duff</name><affiliation wicri:level="1"><nlm:aff id="b"><institution>ANSTO</institution>, New Illawarra Road, Lucas Heights, NSW 2234,<country>Australia</country></nlm:aff><country xml:lang="fr">Australie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Durand, Dominique" sort="Durand, Dominique" uniqKey="Durand D" first="Dominique" last="Durand">Dominique Durand</name><affiliation wicri:level="1"><nlm:aff id="c">Institut de Biologie Intégrative de la Cellule, UMR 9198, Bâtiment 430,<institution>Université Paris-Sud</institution>, 91405 Orsay CEDEX,<country>France</country></nlm:aff><country xml:lang="fr">France</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Gabel, Frank" sort="Gabel, Frank" uniqKey="Gabel F" first="Frank" last="Gabel">Frank Gabel</name><affiliation wicri:level="1"><nlm:aff id="d"><institution>Université Grenoble Alpes, Commissariat à l’Energie Atomique (CEA), Centre National de la Recherche Scientifique (CNRS), Institut de Biologie Structurale (IBS), and Institut Laue–Langevin</institution>, 71 Avenue des Martyrs, 38000 Grenoble,<country>France</country></nlm:aff><country xml:lang="fr">France</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Guss, J Mitchell" sort="Guss, J Mitchell" uniqKey="Guss J" first="J. Mitchell" last="Guss">J. Mitchell Guss</name><affiliation wicri:level="1"><nlm:aff id="a">School of Life and Environmental Sciences,<institution>The University of Sydney</institution>, NSW 2006,<country>Australia</country></nlm:aff><country xml:lang="fr">Australie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Hendrickson, Wayne A" sort="Hendrickson, Wayne A" uniqKey="Hendrickson W" first="Wayne A." last="Hendrickson">Wayne A. Hendrickson</name><affiliation wicri:level="1"><nlm:aff id="e">Department of Biochemistry and Molecular Biophysics,<institution>Columbia University</institution>, New York, NY 10032,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Hura, Greg L" sort="Hura, Greg L" uniqKey="Hura G" first="Greg L." last="Hura">Greg L. Hura</name><affiliation wicri:level="1"><nlm:aff id="f">Molecular Biophysics and Integrated Bioimaging,<institution>Lawrence Berkeley National Laboratory</institution>, Berkeley, CA 94720,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Jacques, David A" sort="Jacques, David A" uniqKey="Jacques D" first="David A." last="Jacques">David A. Jacques</name><affiliation wicri:level="1"><nlm:aff id="g"><institution>University of Technology Sydney</institution>, ithree Institute, 15 Broadway, Ultimo, NSW 2007,<country>Australia</country></nlm:aff><country xml:lang="fr">Australie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Kirby, Nigel M" sort="Kirby, Nigel M" uniqKey="Kirby N" first="Nigel M." last="Kirby">Nigel M. Kirby</name><affiliation wicri:level="1"><nlm:aff id="h"><institution>Australian Synchrotron</institution>, 800 Blackburn Road, Clayton, VIC 3168,<country>Australia</country></nlm:aff><country xml:lang="fr">Australie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Kwan, Ann H" sort="Kwan, Ann H" uniqKey="Kwan A" first="Ann H." last="Kwan">Ann H. Kwan</name><affiliation wicri:level="1"><nlm:aff id="a">School of Life and Environmental Sciences,<institution>The University of Sydney</institution>, NSW 2006,<country>Australia</country></nlm:aff><country xml:lang="fr">Australie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Perez, Javier" sort="Perez, Javier" uniqKey="Perez J" first="Javier" last="Pérez">Javier Pérez</name><affiliation wicri:level="1"><nlm:aff id="i"><institution>Synchrotron SOLEIL</institution>, L’Orme des Merisiers, Saint-Aubin BP48, 91192 Gif-sur-Yvette CEDEX,<country>France</country></nlm:aff><country xml:lang="fr">France</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Pollack, Lois" sort="Pollack, Lois" uniqKey="Pollack L" first="Lois" last="Pollack">Lois Pollack</name><affiliation wicri:level="1"><nlm:aff id="j">School of Applied and Engineering Physics,<institution>Cornell University</institution>, Ithaca, NY 14853-2501,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Ryan, Timothy M" sort="Ryan, Timothy M" uniqKey="Ryan T" first="Timothy M." last="Ryan">Timothy M. Ryan</name><affiliation wicri:level="1"><nlm:aff id="h"><institution>Australian Synchrotron</institution>, 800 Blackburn Road, Clayton, VIC 3168,<country>Australia</country></nlm:aff><country xml:lang="fr">Australie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Sali, Andrej" sort="Sali, Andrej" uniqKey="Sali A" first="Andrej" last="Sali">Andrej Sali</name><affiliation wicri:level="1"><nlm:aff id="k">Department of Bioengineering and Therapeutic Sciences, Department of Pharmaceutical Chemistry, and California Institute for Quantitative Biosciences (QB3),<institution>University of California San Francisco</institution>, San Francisco, California,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Schneidman Duhovny, Dina" sort="Schneidman Duhovny, Dina" uniqKey="Schneidman Duhovny D" first="Dina" last="Schneidman-Duhovny">Dina Schneidman-Duhovny</name><affiliation wicri:level="1"><nlm:aff id="l">School of Computer Science and Engineering, Institute of Life Sciences,<institution>The Hebrew University of Jerusalem</institution>, Jerusalem 9190401,<country>Israel</country></nlm:aff><country xml:lang="fr">Israël</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Schwede, Torsten" sort="Schwede, Torsten" uniqKey="Schwede T" first="Torsten" last="Schwede">Torsten Schwede</name><affiliation wicri:level="1"><nlm:aff id="m">Biozentrum,<institution>University of Basel and SIB Swiss Institute of Bioinformatics</institution>, Basel,<country>Switzerland</country></nlm:aff><country xml:lang="fr">Suisse</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Svergun, Dmitri I" sort="Svergun, Dmitri I" uniqKey="Svergun D" first="Dmitri I." last="Svergun">Dmitri I. Svergun</name><affiliation wicri:level="1"><nlm:aff id="n"><institution>European Molecular Biology Laboratory (EMBL) Hamburg</institution>, c/o DESY, Nokestrasse 85, 22607 Hamburg,<country>Germany</country></nlm:aff><country xml:lang="fr">Allemagne</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Sugiyama, Masaaki" sort="Sugiyama, Masaaki" uniqKey="Sugiyama M" first="Masaaki" last="Sugiyama">Masaaki Sugiyama</name><affiliation wicri:level="1"><nlm:aff id="o">Research Reactor Institute,<institution>Kyoto University</institution>, Kumatori, Sennan-gun, Osaka 590-0494,<country>Japan</country></nlm:aff><country xml:lang="fr">Japon</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Tainer, John A" sort="Tainer, John A" uniqKey="Tainer J" first="John A." last="Tainer">John A. Tainer</name><affiliation wicri:level="1"><nlm:aff id="p">Basic Science Research Division, Molecular and Cellular Oncology,<institution>MD Anderson Cancer Center</institution>, University of Texas, Houston, Texas,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Vachette, Patrice" sort="Vachette, Patrice" uniqKey="Vachette P" first="Patrice" last="Vachette">Patrice Vachette</name><affiliation wicri:level="1"><nlm:aff id="c">Institut de Biologie Intégrative de la Cellule, UMR 9198, Bâtiment 430,<institution>Université Paris-Sud</institution>, 91405 Orsay CEDEX,<country>France</country></nlm:aff><country xml:lang="fr">France</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Westbrook, John" sort="Westbrook, John" uniqKey="Westbrook J" first="John" last="Westbrook">John Westbrook</name><affiliation wicri:level="1"><nlm:aff id="q">Department of Chemistry and Chemical Biology,<institution>Rutgers University</institution>, New Brunswick, NJ 07102,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Whitten, Andrew E" sort="Whitten, Andrew E" uniqKey="Whitten A" first="Andrew E." last="Whitten">Andrew E. Whitten</name><affiliation wicri:level="1"><nlm:aff id="b"><institution>ANSTO</institution>, New Illawarra Road, Lucas Heights, NSW 2234,<country>Australia</country></nlm:aff><country xml:lang="fr">Australie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">28876235</idno><idno type="pmc">5586245</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5586245</idno><idno type="RBID">PMC:5586245</idno><idno type="doi">10.1107/S2059798317011597</idno><date when="2017">2017</date><idno type="wicri:Area/Pmc/Corpus">002219</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">002219</idno><idno type="wicri:Area/Pmc/Curation">002069</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Curation">002069</idno><idno type="wicri:Area/Pmc/Checkpoint">000468</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Checkpoint">000468</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">2017 publication guidelines for structural modelling of small-angle scattering data from biomolecules in solution: an update</title><author><name sortKey="Trewhella, Jill" sort="Trewhella, Jill" uniqKey="Trewhella J" first="Jill" last="Trewhella">Jill Trewhella</name><affiliation wicri:level="1"><nlm:aff id="a">School of Life and Environmental Sciences,<institution>The University of Sydney</institution>, NSW 2006,<country>Australia</country></nlm:aff><country xml:lang="fr">Australie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Duff, Anthony P" sort="Duff, Anthony P" uniqKey="Duff A" first="Anthony P." last="Duff">Anthony P. Duff</name><affiliation wicri:level="1"><nlm:aff id="b"><institution>ANSTO</institution>, New Illawarra Road, Lucas Heights, NSW 2234,<country>Australia</country></nlm:aff><country xml:lang="fr">Australie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Durand, Dominique" sort="Durand, Dominique" uniqKey="Durand D" first="Dominique" last="Durand">Dominique Durand</name><affiliation wicri:level="1"><nlm:aff id="c">Institut de Biologie Intégrative de la Cellule, UMR 9198, Bâtiment 430,<institution>Université Paris-Sud</institution>, 91405 Orsay CEDEX,<country>France</country></nlm:aff><country xml:lang="fr">France</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Gabel, Frank" sort="Gabel, Frank" uniqKey="Gabel F" first="Frank" last="Gabel">Frank Gabel</name><affiliation wicri:level="1"><nlm:aff id="d"><institution>Université Grenoble Alpes, Commissariat à l’Energie Atomique (CEA), Centre National de la Recherche Scientifique (CNRS), Institut de Biologie Structurale (IBS), and Institut Laue–Langevin</institution>, 71 Avenue des Martyrs, 38000 Grenoble,<country>France</country></nlm:aff><country xml:lang="fr">France</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Guss, J Mitchell" sort="Guss, J Mitchell" uniqKey="Guss J" first="J. Mitchell" last="Guss">J. Mitchell Guss</name><affiliation wicri:level="1"><nlm:aff id="a">School of Life and Environmental Sciences,<institution>The University of Sydney</institution>, NSW 2006,<country>Australia</country></nlm:aff><country xml:lang="fr">Australie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Hendrickson, Wayne A" sort="Hendrickson, Wayne A" uniqKey="Hendrickson W" first="Wayne A." last="Hendrickson">Wayne A. Hendrickson</name><affiliation wicri:level="1"><nlm:aff id="e">Department of Biochemistry and Molecular Biophysics,<institution>Columbia University</institution>, New York, NY 10032,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Hura, Greg L" sort="Hura, Greg L" uniqKey="Hura G" first="Greg L." last="Hura">Greg L. Hura</name><affiliation wicri:level="1"><nlm:aff id="f">Molecular Biophysics and Integrated Bioimaging,<institution>Lawrence Berkeley National Laboratory</institution>, Berkeley, CA 94720,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Jacques, David A" sort="Jacques, David A" uniqKey="Jacques D" first="David A." last="Jacques">David A. Jacques</name><affiliation wicri:level="1"><nlm:aff id="g"><institution>University of Technology Sydney</institution>, ithree Institute, 15 Broadway, Ultimo, NSW 2007,<country>Australia</country></nlm:aff><country xml:lang="fr">Australie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Kirby, Nigel M" sort="Kirby, Nigel M" uniqKey="Kirby N" first="Nigel M." last="Kirby">Nigel M. Kirby</name><affiliation wicri:level="1"><nlm:aff id="h"><institution>Australian Synchrotron</institution>, 800 Blackburn Road, Clayton, VIC 3168,<country>Australia</country></nlm:aff><country xml:lang="fr">Australie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Kwan, Ann H" sort="Kwan, Ann H" uniqKey="Kwan A" first="Ann H." last="Kwan">Ann H. Kwan</name><affiliation wicri:level="1"><nlm:aff id="a">School of Life and Environmental Sciences,<institution>The University of Sydney</institution>, NSW 2006,<country>Australia</country></nlm:aff><country xml:lang="fr">Australie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Perez, Javier" sort="Perez, Javier" uniqKey="Perez J" first="Javier" last="Pérez">Javier Pérez</name><affiliation wicri:level="1"><nlm:aff id="i"><institution>Synchrotron SOLEIL</institution>, L’Orme des Merisiers, Saint-Aubin BP48, 91192 Gif-sur-Yvette CEDEX,<country>France</country></nlm:aff><country xml:lang="fr">France</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Pollack, Lois" sort="Pollack, Lois" uniqKey="Pollack L" first="Lois" last="Pollack">Lois Pollack</name><affiliation wicri:level="1"><nlm:aff id="j">School of Applied and Engineering Physics,<institution>Cornell University</institution>, Ithaca, NY 14853-2501,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Ryan, Timothy M" sort="Ryan, Timothy M" uniqKey="Ryan T" first="Timothy M." last="Ryan">Timothy M. Ryan</name><affiliation wicri:level="1"><nlm:aff id="h"><institution>Australian Synchrotron</institution>, 800 Blackburn Road, Clayton, VIC 3168,<country>Australia</country></nlm:aff><country xml:lang="fr">Australie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Sali, Andrej" sort="Sali, Andrej" uniqKey="Sali A" first="Andrej" last="Sali">Andrej Sali</name><affiliation wicri:level="1"><nlm:aff id="k">Department of Bioengineering and Therapeutic Sciences, Department of Pharmaceutical Chemistry, and California Institute for Quantitative Biosciences (QB3),<institution>University of California San Francisco</institution>, San Francisco, California,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Schneidman Duhovny, Dina" sort="Schneidman Duhovny, Dina" uniqKey="Schneidman Duhovny D" first="Dina" last="Schneidman-Duhovny">Dina Schneidman-Duhovny</name><affiliation wicri:level="1"><nlm:aff id="l">School of Computer Science and Engineering, Institute of Life Sciences,<institution>The Hebrew University of Jerusalem</institution>, Jerusalem 9190401,<country>Israel</country></nlm:aff><country xml:lang="fr">Israël</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Schwede, Torsten" sort="Schwede, Torsten" uniqKey="Schwede T" first="Torsten" last="Schwede">Torsten Schwede</name><affiliation wicri:level="1"><nlm:aff id="m">Biozentrum,<institution>University of Basel and SIB Swiss Institute of Bioinformatics</institution>, Basel,<country>Switzerland</country></nlm:aff><country xml:lang="fr">Suisse</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Svergun, Dmitri I" sort="Svergun, Dmitri I" uniqKey="Svergun D" first="Dmitri I." last="Svergun">Dmitri I. Svergun</name><affiliation wicri:level="1"><nlm:aff id="n"><institution>European Molecular Biology Laboratory (EMBL) Hamburg</institution>, c/o DESY, Nokestrasse 85, 22607 Hamburg,<country>Germany</country></nlm:aff><country xml:lang="fr">Allemagne</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Sugiyama, Masaaki" sort="Sugiyama, Masaaki" uniqKey="Sugiyama M" first="Masaaki" last="Sugiyama">Masaaki Sugiyama</name><affiliation wicri:level="1"><nlm:aff id="o">Research Reactor Institute,<institution>Kyoto University</institution>, Kumatori, Sennan-gun, Osaka 590-0494,<country>Japan</country></nlm:aff><country xml:lang="fr">Japon</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Tainer, John A" sort="Tainer, John A" uniqKey="Tainer J" first="John A." last="Tainer">John A. Tainer</name><affiliation wicri:level="1"><nlm:aff id="p">Basic Science Research Division, Molecular and Cellular Oncology,<institution>MD Anderson Cancer Center</institution>, University of Texas, Houston, Texas,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Vachette, Patrice" sort="Vachette, Patrice" uniqKey="Vachette P" first="Patrice" last="Vachette">Patrice Vachette</name><affiliation wicri:level="1"><nlm:aff id="c">Institut de Biologie Intégrative de la Cellule, UMR 9198, Bâtiment 430,<institution>Université Paris-Sud</institution>, 91405 Orsay CEDEX,<country>France</country></nlm:aff><country xml:lang="fr">France</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Westbrook, John" sort="Westbrook, John" uniqKey="Westbrook J" first="John" last="Westbrook">John Westbrook</name><affiliation wicri:level="1"><nlm:aff id="q">Department of Chemistry and Chemical Biology,<institution>Rutgers University</institution>, New Brunswick, NJ 07102,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Whitten, Andrew E" sort="Whitten, Andrew E" uniqKey="Whitten A" first="Andrew E." last="Whitten">Andrew E. Whitten</name><affiliation wicri:level="1"><nlm:aff id="b"><institution>ANSTO</institution>, New Illawarra Road, Lucas Heights, NSW 2234,<country>Australia</country></nlm:aff><country xml:lang="fr">Australie</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author></analytic><series><title level="j">Acta Crystallographica. Section D, Structural Biology</title><idno type="eISSN">2059-7983</idno><imprint><date when="2017">2017</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>Updated guidelines are presented for publishing biomolecular small-angle scattering (SAS) experiments so that readers can independently assess the quality of the data and models presented. The focus is on solution scattering experiments with either X-rays (SAXS) or neutrons (SANS), where the primary goal is the generation and testing of three-dimensional models, particularly in the context of integrative/hybrid structural modelling.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct></listBibl></div1></back></TEI><pmc article-type="research-article"><pmc-dir>properties open_access</pmc-dir>
<front><journal-meta><journal-id journal-id-type="nlm-ta">Acta Crystallogr D Struct Biol</journal-id><journal-id journal-id-type="iso-abbrev">Acta Crystallogr D Struct Biol</journal-id><journal-id journal-id-type="publisher-id">Acta Cryst. D</journal-id><journal-title-group><journal-title>Acta Crystallographica. Section D, Structural Biology</journal-title></journal-title-group><issn pub-type="epub">2059-7983</issn><publisher><publisher-name>International Union of Crystallography</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="pmid">28876235</article-id><article-id pub-id-type="pmc">5586245</article-id><article-id pub-id-type="publisher-id">jc5010</article-id><article-id pub-id-type="doi">10.1107/S2059798317011597</article-id><article-id pub-id-type="coden">ACSDAD</article-id><article-id pub-id-type="pii">S2059798317011597</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Papers</subject></subj-group></article-categories><title-group><article-title>2017 publication guidelines for structural modelling of small-angle scattering data from biomolecules in solution: an update</article-title><alt-title>2017 publication guidelines for solution SAS data</alt-title></title-group><contrib-group><contrib contrib-type="author"><contrib-id contrib-id-type="orcid" authenticated="true">https://orcid.org/0000-0002-8555-6766</contrib-id><name><surname>Trewhella</surname><given-names>Jill</given-names></name><xref ref-type="aff" rid="a">a</xref><xref ref-type="corresp" rid="cor">*</xref></contrib><contrib contrib-type="author"><name><surname>Duff</surname><given-names>Anthony P.</given-names></name><xref ref-type="aff" rid="b">b</xref></contrib><contrib contrib-type="author"><name><surname>Durand</surname><given-names>Dominique</given-names></name><xref ref-type="aff" rid="c">c</xref></contrib><contrib contrib-type="author"><name><surname>Gabel</surname><given-names>Frank</given-names></name><xref ref-type="aff" rid="d">d</xref></contrib><contrib contrib-type="author"><contrib-id contrib-id-type="orcid" authenticated="true">https://orcid.org/0000-0003-4259-6079</contrib-id><name><surname>Guss</surname><given-names>J. Mitchell</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Hendrickson</surname><given-names>Wayne A.</given-names></name><xref ref-type="aff" rid="e">e</xref></contrib><contrib contrib-type="author"><name><surname>Hura</surname><given-names>Greg L.</given-names></name><xref ref-type="aff" rid="f">f</xref></contrib><contrib contrib-type="author"><name><surname>Jacques</surname><given-names>David A.</given-names></name><xref ref-type="aff" rid="g">g</xref></contrib><contrib contrib-type="author"><name><surname>Kirby</surname><given-names>Nigel M.</given-names></name><xref ref-type="aff" rid="h">h</xref></contrib><contrib contrib-type="author"><name><surname>Kwan</surname><given-names>Ann H.</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Pérez</surname><given-names>Javier</given-names></name><xref ref-type="aff" rid="i">i</xref></contrib><contrib contrib-type="author"><name><surname>Pollack</surname><given-names>Lois</given-names></name><xref ref-type="aff" rid="j">j</xref></contrib><contrib contrib-type="author"><name><surname>Ryan</surname><given-names>Timothy M.</given-names></name><xref ref-type="aff" rid="h">h</xref></contrib><contrib contrib-type="author"><name><surname>Sali</surname><given-names>Andrej</given-names></name><xref ref-type="aff" rid="k">k</xref></contrib><contrib contrib-type="author"><name><surname>Schneidman-Duhovny</surname><given-names>Dina</given-names></name><xref ref-type="aff" rid="l">l</xref></contrib><contrib contrib-type="author"><contrib-id contrib-id-type="orcid" authenticated="true">https://orcid.org/0000-0003-2715-335X</contrib-id><name><surname>Schwede</surname><given-names>Torsten</given-names></name><xref ref-type="aff" rid="m">m</xref></contrib><contrib contrib-type="author"><contrib-id contrib-id-type="orcid" authenticated="true">https://orcid.org/0000-0003-0830-5696</contrib-id><name><surname>Svergun</surname><given-names>Dmitri I.</given-names></name><xref ref-type="aff" rid="n">n</xref></contrib><contrib contrib-type="author"><contrib-id contrib-id-type="orcid" authenticated="true">https://orcid.org/0000-0003-2416-1426</contrib-id><name><surname>Sugiyama</surname><given-names>Masaaki</given-names></name><xref ref-type="aff" rid="o">o</xref></contrib><contrib contrib-type="author"><contrib-id contrib-id-type="orcid" authenticated="true">https://orcid.org/0000-0003-1659-2429</contrib-id><name><surname>Tainer</surname><given-names>John A.</given-names></name><xref ref-type="aff" rid="p">p</xref></contrib><contrib contrib-type="author"><name><surname>Vachette</surname><given-names>Patrice</given-names></name><xref ref-type="aff" rid="c">c</xref></contrib><contrib contrib-type="author"><name><surname>Westbrook</surname><given-names>John</given-names></name><xref ref-type="aff" rid="q">q</xref></contrib><contrib contrib-type="author"><contrib-id contrib-id-type="orcid" authenticated="true">https://orcid.org/0000-0001-8856-3120</contrib-id><name><surname>Whitten</surname><given-names>Andrew E.</given-names></name><xref ref-type="aff" rid="b">b</xref></contrib><aff id="a"><label>a</label>School of Life and Environmental Sciences,<institution>The University of Sydney</institution>, NSW 2006,<country>Australia</country></aff><aff id="b"><label>b</label><institution>ANSTO</institution>, New Illawarra Road, Lucas Heights, NSW 2234,<country>Australia</country></aff><aff id="c"><label>c</label>Institut de Biologie Intégrative de la Cellule, UMR 9198, Bâtiment 430,<institution>Université Paris-Sud</institution>, 91405 Orsay CEDEX,<country>France</country></aff><aff id="d"><label>d</label><institution>Université Grenoble Alpes, Commissariat à l’Energie Atomique (CEA), Centre National de la Recherche Scientifique (CNRS), Institut de Biologie Structurale (IBS), and Institut Laue–Langevin</institution>, 71 Avenue des Martyrs, 38000 Grenoble,<country>France</country></aff><aff id="e"><label>e</label>Department of Biochemistry and Molecular Biophysics,<institution>Columbia University</institution>, New York, NY 10032,<country>USA</country></aff><aff id="f"><label>f</label>Molecular Biophysics and Integrated Bioimaging,<institution>Lawrence Berkeley National Laboratory</institution>, Berkeley, CA 94720,<country>USA</country></aff><aff id="g"><label>g</label><institution>University of Technology Sydney</institution>, ithree Institute, 15 Broadway, Ultimo, NSW 2007,<country>Australia</country></aff><aff id="h"><label>h</label><institution>Australian Synchrotron</institution>, 800 Blackburn Road, Clayton, VIC 3168,<country>Australia</country></aff><aff id="i"><label>i</label><institution>Synchrotron SOLEIL</institution>, L’Orme des Merisiers, Saint-Aubin BP48, 91192 Gif-sur-Yvette CEDEX,<country>France</country></aff><aff id="j"><label>j</label>School of Applied and Engineering Physics,<institution>Cornell University</institution>, Ithaca, NY 14853-2501,<country>USA</country></aff><aff id="k"><label>k</label>Department of Bioengineering and Therapeutic Sciences, Department of Pharmaceutical Chemistry, and California Institute for Quantitative Biosciences (QB3),<institution>University of California San Francisco</institution>, San Francisco, California,<country>USA</country></aff><aff id="l"><label>l</label>School of Computer Science and Engineering, Institute of Life Sciences,<institution>The Hebrew University of Jerusalem</institution>, Jerusalem 9190401,<country>Israel</country></aff><aff id="m"><label>m</label>Biozentrum,<institution>University of Basel and SIB Swiss Institute of Bioinformatics</institution>, Basel,<country>Switzerland</country></aff><aff id="n"><label>n</label><institution>European Molecular Biology Laboratory (EMBL) Hamburg</institution>, c/o DESY, Nokestrasse 85, 22607 Hamburg,<country>Germany</country></aff><aff id="o"><label>o</label>Research Reactor Institute,<institution>Kyoto University</institution>, Kumatori, Sennan-gun, Osaka 590-0494,<country>Japan</country></aff><aff id="p"><label>p</label>Basic Science Research Division, Molecular and Cellular Oncology,<institution>MD Anderson Cancer Center</institution>, University of Texas, Houston, Texas,<country>USA</country></aff><aff id="q"><label>q</label>Department of Chemistry and Chemical Biology,<institution>Rutgers University</institution>, New Brunswick, NJ 07102,<country>USA</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>jill.trewhella@sydney.edu.au</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>9</month><year>2017</year></pub-date><pub-date pub-type="epub"><day>18</day><month>8</month><year>2017</year></pub-date><pub-date pub-type="pmc-release"><day>18</day><month>8</month><year>2017</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on the
<volume>73</volume><issue>Pt 9</issue><issue-id pub-id-type="publisher-id">d170900</issue-id><fpage>710</fpage><lpage>728</lpage><history><date date-type="received"><day>16</day><month>6</month><year>2017</year></date><date date-type="accepted"><day>07</day><month>8</month><year>2017</year></date></history><permissions><copyright-statement>© Trewhella et al. 2017</copyright-statement><copyright-year>2017</copyright-year><license license-type="open-access" xlink:href="http://creativecommons.org/licenses/by/2.0/uk/"><license-p>This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.</license-p><ali:license_ref>http://creativecommons.org/licenses/by/2.0/uk/</ali:license_ref></license></permissions><self-uri xlink:href="https://doi.org/10.1107/S2059798317011597">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract abstract-type="toc"><p>Updated guidelines are presented for publishing biomolecular small-angle scattering (SAS) experiments so that readers can independently assess the quality of the data and models presented. The focus is on solution scattering experiments with either X-rays (SAXS) or neutrons (SANS), where the primary goal is the generation and testing of three-dimensional models, particularly in the context of integrative/hybrid structural modelling.</p></abstract><abstract><p>In 2012, preliminary guidelines were published addressing sample quality, data acquisition and reduction, presentation of scattering data and validation, and modelling for biomolecular small-angle scattering (SAS) experiments. Biomolecular SAS has since continued to grow and authors have increasingly adopted the preliminary guidelines. In parallel, integrative/hybrid determination of biomolecular structures is a rapidly growing field that is expanding the scope of structural biology. For SAS to contribute maximally to this field, it is essential to ensure open access to the information required for evaluation of the quality of SAS samples and data, as well as the validity of SAS-based structural models. To this end, the preliminary guidelines for data presentation in a publication are reviewed and updated, and the deposition of data and associated models in a public archive is recommended. These guidelines and recommendations have been prepared in consultation with the members of the International Union of Crystallography (IUCr) Small-Angle Scattering and Journals Commissions, the Worldwide Protein Data Bank (wwPDB) Small-Angle Scattering Validation Task Force and additional experts in the field.</p></abstract><kwd-group><kwd>small-angle scattering</kwd><kwd>SAXS</kwd><kwd>SANS</kwd><kwd>biomolecular structure</kwd><kwd>proteins</kwd><kwd>DNA</kwd><kwd>RNA</kwd><kwd>structural modelling</kwd><kwd>hybrid structural modelling</kwd><kwd>publication guidelines</kwd><kwd>integrative structural biology</kwd></kwd-group></article-meta></front><floats-group><fig id="fig1" orientation="portrait" position="float"><label>Figure 1</label><caption><p>SEC–SAXS results for GI (blue), BSA (red) and CaM (black). (<italic>a</italic>) Plots showing <italic>I</italic>(0) (hollow squares) and <italic>R</italic><sub>g</sub> (filled squares) as a function of time for the SEC–SAXS run. Data frames between the vertical bars were selected for averaging to obtain <italic>I</italic>(<italic>q</italic>) <italic>versus q</italic>. (<italic>b</italic>) <italic>I</italic>(<italic>q</italic>) <italic>versus</italic><italic>q</italic> as log-linear plots with the inset showing the Guinier fits (yellow lines) for <italic>qR</italic><sub>g</sub> < 1.3 with open symbols indicating data beyond the Guinier region. (<italic>c</italic>) Dimensionless Kratky plots for the data in (<italic>b</italic>). (<italic>d</italic>) <italic>P</italic>(<italic>r</italic>) <italic>versus r</italic> profiles from the data in (<italic>b</italic>) normalized to equal areas [<italic>i.e.</italic> proportional to <italic>P</italic>(<italic>r</italic>)/<italic>I</italic>(0)] for ease of comparison.</p></caption><graphic xlink:href="d-73-00710-fig1"></graphic></fig><fig id="fig2" orientation="portrait" position="float"><label>Figure 2</label><caption><p>Crystal structure modelling results. <italic>FoXS</italic>-derived models (red and black solid lines) for GI (PDB entry <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/cr.cgi?rm=pdb&pdbId=1oad">1oad</ext-link>, tetramer), BSA (PDB entry <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/cr.cgi?rm=pdb&pdbId=4f5s">4f5s</ext-link>, chain <italic>A</italic>) and CaM (PDB entry <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/cr.cgi?rm=pdb&pdbId=1cll">1cll</ext-link> with the additional N- and C-terminal residues modelled) fitted to <italic>I</italic>(<italic>q</italic>) <italic>versus q</italic>. The upper plot shows log <italic>I</italic>(<italic>q</italic>) <italic>versus q</italic>, while the lower inset plot is the error-weighted residual difference plot Δ/σ = [<italic>I</italic><sub>exp</sub>(<italic>q</italic>) − <italic>cI</italic><sub>mod</sub>(<italic>q</italic>)]/σ(<italic>q</italic>) <italic>versus q</italic>. The colour key for the data plots is the same as in Fig. 1<xref ref-type="fig" rid="fig1"> ▸</xref>.</p></caption><graphic xlink:href="d-73-00710-fig2"></graphic></fig><fig id="fig3" orientation="portrait" position="float"><label>Figure 3</label><caption><p><italic>MultiFoXS</italic> modelling results for BSA and CaM. (<italic>a</italic>) Model fits for BSA: <italic>I</italic>(<italic>q</italic>) <italic>versus q</italic> (red squares) for one-state (black line) and three-state (cyan line) models assuming flexible residues 183–187 and 381–384. The lower inset shows the error-weighted residual difference plots for one-state (black squares) and three-state (cyan squares) models. (<italic>b</italic>) BSA <italic>DAMMIN</italic> model (wheat spheres) overlaid with the crystal structure (PDB entry <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/cr.cgi?rm=pdb&pdbId=4f5s">4f5s</ext-link>, chain <italic>A</italic>, blue ribbon) and one-state optimized model (magenta ribbon) and representative structures from the three-state optimized model (cyan ribbon models). (<italic>c</italic>) Model fits to <italic>I</italic>(<italic>q</italic>) <italic>versus q</italic> for CaM: <italic>I</italic>(<italic>q</italic>) <italic>versus q</italic> (black squares) for one-state (red line) and two-state (cyan line) models assuming flexible residues 1–3 and 77–81; the lower inset shows the error-weighted residual difference plots for the one-state (red squares) and two-state (cyan squares) models. (<italic>d</italic>) CaM <italic>DAMMIN</italic> model (wheat spheres) overlaid with the crystal structure (PDB entry <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/cr.cgi?rm=pdb&pdbId=1cll">1cll</ext-link>, blue ribbon) and the one-state model (magenta ribbon) with the representative two-state models to the right (pink; calcium ions are depicted as yellow spheres). Model overlays were optimized using <italic>SUPCOMB</italic> (Kozin & Svergun, 2001<xref ref-type="bibr" rid="bb55"> ▸</xref>).</p></caption><graphic xlink:href="d-73-00710-fig3"></graphic></fig><fig id="fig4" orientation="portrait" position="float"><label>Figure 4</label><caption><p>Ensemble modelling results for CaM. (<italic>a</italic>) <italic>I</italic>(<italic>q</italic>) <italic>versus q</italic> (black squares) with the <italic>EOM</italic> model (red line) and error-weighted difference plot for the model and experimental profiles (red squares). (<italic>b</italic>) Averaged and filtered <italic>DAMMIN</italic> model (grey spheres) overlaid with representative structures from the optimized ensemble. Structures are aligned by their N-terminal domains (magenta), showing variability in the relative disposition of the C-terminal domains (cyan). The calcium ions are depicted as yellow spheres. Given the variations in the selected structures, the overlay with the <italic>DAMMIN</italic> model was performed simply by eye in <italic>PyMOL</italic>. (<italic>c</italic>, <italic>d</italic>) <italic>R</italic><sub>g</sub> and <italic>d</italic><sub>max</sub> distributions, respectively, from <italic>EOM</italic> for the starting pool (black line) and the optimized ensemble (red line).</p></caption><graphic xlink:href="d-73-00710-fig4"></graphic></fig><table-wrap id="table1" orientation="portrait" position="float"><label>Table 1</label><caption><title>Summary of guidelines for sample details</title></caption><table frame="hsides" rules="groups"><tbody valign="top"><tr><td rowspan="1" colspan="1" align="left" valign="top">Source of samples, including sample-purification protocol, a measure of the final purity and how it was determined.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Composition of the sample, including protein or nucleic acid sequences as measured, or FASTA IDs with the relevant ranges specified, plus fusion tags, ligands, cofactors, glycosylation or other modifications and the predicted molecular mass.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Solvent/buffer pH and composition, including additives such as free-radical scavengers used to minimize the effects of radiation damage during SAXS data acquisition, and a statement of how the SAS-measured solvent blank was obtained (<italic>e.g.</italic> last-step dialysate, concentrator or column flowthrough).</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Sample concentration(s) and method(s) of determination, including extinction coefficients and wavelengths when UV absorbance measurements are used.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">In the case of combined SEC–SAS experiments, a description (or reference) to the system, column size/type/resin, injection sample concentration and volume and flow rate.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">In the case of SANS contrast-variation experiments, the deuteration level of each biomolecular component (<italic>e.g.</italic> from mass spectrometry) and of the solvent (<italic>e.g.</italic> from densitometry or transmissions).</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Any SAS-independent assessments of monodispersity over a range of conditions (<italic>e.g.</italic> analytical ultracentrifugation, dynamic light scattering and/or aggregate-free gel filtration and/or multi-angle laser light scattering) that complement the SAS-based assessments.</td></tr></tbody></table></table-wrap><table-wrap id="table2" orientation="portrait" position="float"><label>Table 2</label><caption><title>Summary of guidelines for data acquisition and reduction</title></caption><table frame="hsides" rules="groups"><tbody valign="top"><tr><td rowspan="1" colspan="1" align="left" valign="top">Instrument type (<italic>e.g.</italic> manufacturer and model designation or beamline) specifying the source (sealed tube, rotating anode, metal jet, synchrotron, spallation neutron source or reactor) and the configuration used (point or line source, collimation details, detector details). In the case of SANS there may be several configurations (<italic>e.g.</italic> multiple detector positions, number of guides, apertures <italic>etc.</italic>) for a single experiment.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Beam dimensions and wavelength resolution (Δλ/λ) with data-smearing parameters where appropriate, and measured <italic>q</italic> range including <italic>q</italic><sub>min</sub> limit owing to instrument resolution and beam-stop size.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">References to documentation for detector type and characteristics including pixel size, the basis for error estimates and propagation (<italic>e.g.</italic> Poisson counting statistics) and the confidence interval represented by the errors, methods for detector sensitivity and linearity corrections.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Number of sample exposures and exposure times, the normalization method (<italic>e.g.</italic> time or beam monitor counts), the method used to determine sample transmission and how radiation damage was monitored (in the case of SAXS).</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">In the case of SANS contrast-variation experiments, sample and buffer transmissions referenced to transmissions of pure <sup>1</sup>H<sub>2</sub>O and <sup>2</sup>H<sub>2</sub>O, from which deuteration of the solvent can be checked.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Details of the sample environment, including measurement temperature, measurement cell type and path lengths, any special parameters controlled, <italic>e.g.</italic> pressure, and additional inline purification or characterization capabilities as appropriate.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">In the case of SEC–SAS experiments, description of (or reference to) system.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Standards measured and controls and method for placing SAS data on an absolute scale in cm<sup>−1</sup>, <italic>e.g.</italic> by reference to a well characterized standard such as H<sub>2</sub>O or glassy carbon or the incident beam flux. As appropriate, any standard protein measurement used as an overall check of the experimental setup.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Data-reduction protocol and software used, including version number.</td></tr></tbody></table></table-wrap><table-wrap id="table3" orientation="portrait" position="float"><label>Table 3</label><caption><title>Summary of guidelines for data presentation, analysis and validation</title></caption><table frame="hsides" rules="groups"><tbody valign="top"><tr><td rowspan="1" colspan="1" align="left" valign="top">Difference scattering profiles [(particle + solvent) − (solvent scattering)] corresponding to the particle form factor deposited in a publicly available archive or made available as supplementary material and presented as a plot of log <italic>I</italic>(<italic>q</italic>) <italic>versus q</italic> or log <italic>I</italic>(<italic>q</italic>) <italic>versus</italic> log <italic>q</italic> along with a Guinier plot with the following.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> (i) Intensities on an absolute scale in units of cm<sup>−1</sup> with propagated standard errors (σ). Note: for Guinier plots [ln <italic>I</italic>(<italic>q</italic>) <italic>versus q</italic><sup>2</sup>] a first-order approximation to the error in ln <italic>I</italic>(<italic>q</italic>) is σ<italic>I</italic>(<italic>q</italic>)/<italic>I</italic>(<italic>q</italic>).</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> (ii) For multiple curves on the same plot, data can be offset for clarity with the offsets given in the figure caption.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> (iii) For SANS contrast-variation experiments, data from all contrast points.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> (iv) Guinier <italic>R</italic><sub>g</sub> and <italic>I</italic>(0) values with errors, a quality-of-fit parameter (such as a coefficient of correlation <italic>R</italic><sup>2</sup>) with the <italic>q</italic> or <italic>qR</italic><sub>g</sub> range specified and linear fits displayed with <italic>q</italic><sub>min</sub> < <italic>q</italic> ≃ π/<italic>d</italic><sub>max</sub>. Any data from the measurement range that was truncated should be displayed and identified by the use of a symbols that distinguish them from data points included in the linear fit.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>P</italic>(<italic>r</italic>) <italic>versus r</italic> with associated <italic>R</italic><sub>g</sub> and <italic>I</italic>(0) (with errors) and <italic>d</italic><sub>max</sub> values is essential for SAXS data and is advised for SANS data [especially at solvent match points for complexes of components with distinct scattering densities where interpretation of <italic>P</italic>(<italic>r</italic>) will be the most intuitive as the scattering object has an approximately uniform scattering density].</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>M</italic> or <italic>V</italic> estimates, preferably from multiple methods; for example, methods based on <italic>I</italic>(0) in addition to <italic>V</italic><sub>P</sub> or <italic>V</italic><sub>c</sub>. For <italic>I</italic>(0)-based methods, values and uncertainties in the calculated or experimentally determined concentration and parameters used, such as <inline-formula><inline-graphic xlink:href="d-73-00710-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>, <inline-formula><inline-graphic xlink:href="d-73-00710-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula> and solvent and particle scattering-length densities, along with the methods of calculation or measurement.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Where applied, the magnitude of corrections for solvent subtraction applied to the data as a potential warning that something is not correct if unduly large (say 1% percent of the solvent scattering level).</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Where relevant, the method of data desmearing to correct for beam geometry and/or polychromaticity and the original smeared data be made available.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">For a concentration series, note if no change in <italic>R</italic><sub>g</sub> or <italic>I</italic>(0)/<italic>C</italic> is observed with increasing concentration [<italic>C</italic> in (<italic>w</italic>/<italic>v</italic>)] and for best practice report <italic>M</italic> estimates at each concentrations or provide a plot of <italic>I</italic>(0)/<italic>C versus C</italic>.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">A dimensionless Kratky plot as a check on the degree of folding and/or flexibility in the scattering particle. Kratky and/or Porod–Debye plots might alternatively be used to assess potential flexibility.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">For SEC–SAS data a plot of <italic>I</italic>(0) and <italic>R</italic><sub>g</sub> as a function of measurement time or measurement frame, and correlated UV traces if used for estimating <italic>C</italic>, including the leading and trailing edge of elution peaks. An <italic>I</italic>(0)/<italic>A</italic><sub>280</sub> or <italic>I</italic>(0)/<italic>C</italic> plot as a function of time is also useful. For more complex cases, deconvolution of multiple species in the SEC profile may be needed, for example using the HPLC–SAXS module of <italic>US-SUMO</italic> (<ext-link ext-link-type="uri" xlink:href="http://www.somo.uthscsa.edu/">http://www.somo.uthscsa.edu/</ext-link>).</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Description of the data processing used to obtain the final data set for analysis and modelling [including data reduction to <italic>I</italic>(<italic>q</italic>) <italic>versus q</italic>, solvent subtraction, merging of multiple data sets, extrapolation to infinite dilution <italic>etc.</italic>]. For merged or extrapolated data sets, the original measurements should be available along with the precise protocol used for processing.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">For contrast-variation experiments the nature and number of contrast points with a plot of normalized ± [<italic>I</italic>(0)/<italic>C</italic>]<sup>1/2</sup><italic>versus</italic> solvent scattering density identifying the total particle solvent match point along with transmissions at each contrast with controls for pure <sup>1</sup>H<sub>2</sub>O and <sup>2</sup>H<sub>2</sub>O for calibration.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">For contrast-variation experiments on assemblies of components with different mean scattering densities, the <italic>M</italic> or <italic>V</italic> estimates from <italic>I</italic>(0) for each contrast point, Stuhrmann plots and derived <italic>R</italic><sub>g</sub> values for individual components and whole particle at infinite contrast and extracted component scattering functions (including cross-term) are all desirable.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Software used for data processing and analysis [<italic>e.g.</italic><italic>R</italic><sub>g</sub>, <italic>V</italic><sub>P</sub> and <italic>P</italic>(<italic>r</italic>)] including version numbers.</td></tr></tbody></table></table-wrap><table-wrap id="table4" orientation="portrait" position="float"><label>Table 4</label><caption><title>Summary of reporting guidelines for structure modelling</title></caption><table frame="hsides" rules="groups"><tbody valign="top"><tr><td rowspan="1" colspan="1" align="left" valign="top">All software, including version numbers, used for modelling; three-dimensional shape, bead or atomistic modelling.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">All modelling assumptions clearly stated, including adjustable parameter values. In the case of imposed symmetry, especially in the case of shape models, comparison with results obtained in the absence of symmetry restraints.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">For atomistic modelling, a description of how the starting models were obtained (<italic>e.g.</italic> crystal or NMR structure of a domain, homology model <italic>etc.</italic>), connectivity or distance restraints used and flexible regions specified and the basis for their selection.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Any additional experimental or bioinformatics-based evidence supporting modelling assumptions and therefore enabling modelling restraints or independent model validation.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">For three-dimensional models, values for adjustable parameters, constant adjustments to intensity, χ<sup>2</sup> and associated <italic>P</italic>-values and a clear representation of the model fit to the experimental <italic>I</italic>(<italic>q</italic>) <italic>versus q</italic> including a residual plot that clearly identifies systematic deviations.</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Analysis of the ambiguity and precision of models, <italic>e.g.</italic> based on cluster analysis of results from multiple independent optimizations of the model against the SAS profile or profiles, with examples of any distinct clusters in addition to any final averaged model.</td></tr></tbody></table></table-wrap><table-wrap-group id="table5" orientation="portrait" position="float"><label>Table 5</label><caption><title>SAS results for GI, BSA and CaM</title></caption><table-wrap orientation="portrait" id="d35e4174" position="anchor"><caption><p>(<italic>a</italic>) Sample details.</p></caption><table frame="hsides" rules="groups"><thead valign="top"><tr><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top"> </th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top">GI (tetramer)</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top">BSA</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top">CaM</th></tr></thead><tbody valign="top"><tr><td rowspan="1" colspan="1" align="left" valign="top">Organism</td><td rowspan="1" colspan="1" align="left" valign="top"><italic>Streptomyces rubiginosus</italic></td><td rowspan="1" colspan="1" align="left" valign="top"><italic>Bos taurus</italic></td><td rowspan="1" colspan="1" align="left" valign="top"><italic>Xenopus laevis</italic></td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Source (catalogue No. or reference)</td><td rowspan="1" colspan="1" align="left" valign="top">Hampton Research (HR7-100)</td><td rowspan="1" colspan="1" align="left" valign="top">Sigma–Aldrich (A3294) </td><td rowspan="1" colspan="1" align="left" valign="top"><italic>E. coli</italic> expressed (Michie <italic>et al.</italic>, 2016<xref ref-type="bibr" rid="bb60"> ▸</xref>)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">UniProt sequence ID (residues in construct)</td><td rowspan="1" colspan="1" align="left" valign="top">P24300 (2–388)</td><td rowspan="1" colspan="1" align="left" valign="top">P02769 (25–607)</td><td rowspan="1" colspan="1" align="left" valign="top">P62155 (2–149)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Extinction coefficient [<italic>A</italic><sub>280</sub>, 0.1%(<italic>w</italic>/<italic>v</italic>)]</td><td rowspan="1" colspan="1" align="left" valign="top">1.075</td><td rowspan="1" colspan="1" align="left" valign="top">0.646</td><td rowspan="1" colspan="1" align="left" valign="top">0.178</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><inline-formula><inline-graphic xlink:href="d-73-00710-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula> from chemical composition (cm<sup>3</sup> g<sup>−1</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">0.732</td><td rowspan="1" colspan="1" align="left" valign="top">0.732</td><td rowspan="1" colspan="1" align="left" valign="top">0.716</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Particle contrast from sequence and solvent constituents, <inline-formula><inline-graphic xlink:href="d-73-00710-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula> (ρ<sub>protein</sub> − ρ<sub>solvent</sub>; 10<sup>10</sup> cm<sup>−2</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">2.87 (12.39 − 9.52)</td><td rowspan="1" colspan="1" align="left" valign="top">2.86 (12.38 − 5.92)</td><td rowspan="1" colspan="1" align="left" valign="top">3.09 (12.61 − 5.92)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>M</italic> from chemical composition (Da)</td><td rowspan="1" colspan="1" align="left" valign="top">172912</td><td rowspan="1" colspan="1" align="left" valign="top">66400</td><td rowspan="1" colspan="1" align="left" valign="top">16842</td></tr><tr><td rowspan="1" colspan="4" align="left" valign="top">SEC–SAXS column, 5 × 150 mm Superdex S200</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Loading concentration (mg ml<sup>−1</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">6</td><td rowspan="1" colspan="1" align="left" valign="top">25</td><td rowspan="1" colspan="1" align="left" valign="top">20.2</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Injection volume (µl)</td><td rowspan="1" colspan="1" align="left" valign="top">30</td><td rowspan="1" colspan="1" align="left" valign="top">35</td><td rowspan="1" colspan="1" align="left" valign="top">35</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Flow rate (ml min<sup>−1</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">0.45</td><td rowspan="1" colspan="1" align="left" valign="top">0.45</td><td rowspan="1" colspan="1" align="left" valign="top">0.45</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Average <italic>C</italic> in combined data frames (mg ml<sup>−1</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">0.58 (0.20–1.09)</td><td rowspan="1" colspan="1" align="left" valign="top">1.81 (1.01–2.45)</td><td rowspan="1" colspan="1" align="left" valign="top">3.09 (2.38–3.55)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Solvent (solvent blanks taken from SEC flowthrough prior to elution of protein)</td><td rowspan="1" colspan="3" align="left" valign="top">25 m<italic>M</italic> MOPS, 250 m<italic>M</italic> NaCl, 50 m<italic>M</italic> KCl, 2 m<italic>M</italic> TCEP, 0.1% NaN<sub>3</sub> pH 7.5</td></tr></tbody></table></table-wrap><table-wrap orientation="portrait" id="d35e4386" position="anchor"><caption><p>(<italic>b</italic>) SAXS data-collection parameters.</p></caption><table frame="hsides" rules="groups"><tbody valign="top"><tr><td rowspan="1" colspan="1" align="left" valign="top">Instrument/data processing</td><td rowspan="1" colspan="1" align="left" valign="top">Australian Synchrotron SAXS/WAXS beamline with Dectris PILATUS 1M detector (Kirby <italic>et al.</italic>, 2013<xref ref-type="bibr" rid="bb51"> ▸</xref>)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Wavelength (Å)</td><td rowspan="1" colspan="1" align="left" valign="top">1.0332</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Beam size (µm)</td><td rowspan="1" colspan="1" align="left" valign="top">250 × 130</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Camera length (m)</td><td rowspan="1" colspan="1" align="left" valign="top">2.683</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>q</italic> measurement range (Å<sup>−1</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">0.00663–0.3104</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Absolute scaling method</td><td rowspan="1" colspan="1" align="left" valign="top">Comparison with scattering from 1 mm pure H<sub>2</sub>O</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Normalization</td><td rowspan="1" colspan="1" align="left" valign="top">To transmitted intensity by beam-stop counter</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Monitoring for radiation damage</td><td rowspan="1" colspan="1" align="left" valign="top">X-ray dose maintained below 210 Gy, data frame-by-frame comparison</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Exposure time</td><td rowspan="1" colspan="1" align="left" valign="top">Continuous 1 s data-frame measurements of SEC elution</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Sample configuration</td><td rowspan="1" colspan="1" align="left" valign="top">SEC–SAXS with sheath-flow cell (Kirby <italic>et al.</italic>, 2016<xref ref-type="bibr" rid="bb50"> ▸</xref>), effective sample path length 0.49 mm</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Sample temperature (°C)</td><td rowspan="1" colspan="1" align="left" valign="top">22</td></tr></tbody></table></table-wrap><table-wrap orientation="portrait" id="d35e4469" position="anchor"><caption><p>(<italic>c</italic>) Software employed for SAXS data reduction, analysis and interpretation.</p></caption><table frame="hsides" rules="groups"><tbody valign="top"><tr><td rowspan="1" colspan="1" align="left" valign="top">SAXS data reduction</td><td rowspan="1" colspan="1" align="left" valign="top"><italic>I</italic>(<italic>q</italic>) <italic>versus q</italic> using <italic>ScatterBrain</italic> 2.82 (<ext-link ext-link-type="uri" xlink:href="http://www.synchrotron.org.au/aussyncbeamlines/saxswaxs/software-saxswaxs">http://www.synchrotron.org.au/aussyncbeamlines/saxswaxs/software-saxswaxs</ext-link>), solvent subtraction using <italic>PRIMUSqt</italic> (<italic>ATSAS</italic> 2.8.0; Petoukhov <italic>et al.</italic>, 2012<xref ref-type="bibr" rid="bb68"> ▸</xref>)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Extinction coefficient estimate</td><td rowspan="1" colspan="1" align="left" valign="top"><italic>ProtParam</italic> (Gasteiger <italic>et al.</italic>, 2005<xref ref-type="bibr" rid="bb30"> ▸</xref>)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Calculation of Δ<inline-formula><inline-graphic xlink:href="d-73-00710-efi10.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula> and <inline-formula><inline-graphic xlink:href="d-73-00710-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula> values</td><td rowspan="1" colspan="1" align="left" valign="top"><italic>MULCh</italic> 1.1 (06/10/16; Whitten <italic>et al.</italic>, 2008<xref ref-type="bibr" rid="bb98"> ▸</xref>)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Basic analyses: Guinier, <italic>P</italic>(<italic>r</italic>), <italic>V</italic><sub>P</sub></td><td rowspan="1" colspan="1" align="left" valign="top"><italic>PRIMUSqt</italic> from <italic>ATSAS</italic> 2.8.0 (Petoukhov <italic>et al.</italic>, 2012<xref ref-type="bibr" rid="bb68"> ▸</xref>)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Shape/bead modelling</td><td rowspan="1" colspan="1" align="left" valign="top"><italic>DAMMIF</italic> (Franke & Svergun, 2009<xref ref-type="bibr" rid="bb28"> ▸</xref>) and <italic>DAMMIN</italic> (Svergun, 1999<xref ref-type="bibr" rid="bb87"> ▸</xref>) <italic>via</italic><italic>ATSAS</italic> online (<ext-link ext-link-type="uri" xlink:href="https://www.embl-hamburg.de/biosaxs/atsas-online/">https://www.embl-hamburg.de/biosaxs/atsas-online/</ext-link>)</td></tr><tr><td rowspan="4" colspan="1" align="left" valign="top">Atomic structure modelling</td><td rowspan="1" colspan="1" align="left" valign="top"><italic>FoXS</italic> (Schneidman-Duhovny <italic>et al.</italic>, 2013<xref ref-type="bibr" rid="bb77"> ▸</xref>) <italic>via</italic> web server (<ext-link ext-link-type="uri" xlink:href="https://modbase.compbio.ucsf.edu/foxs/">https://modbase.compbio.ucsf.edu/foxs/</ext-link>)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>CRYSOL</italic> from <italic>PRIMUSqt</italic> in <italic>ATSAS</italic> 2.8.1 (Svergun <italic>et al.</italic>, 1995<xref ref-type="bibr" rid="bb88"> ▸</xref>)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>MultiFoXS</italic> (Schneidman-Duhovny <italic>et al.</italic>, 2016<xref ref-type="bibr" rid="bb78"> ▸</xref>) <italic>via</italic> web server (<ext-link ext-link-type="uri" xlink:href="https://modbase.compbio.ucsf.edu/multifoxs/">https://modbase.compbio.ucsf.edu/multifoxs/</ext-link>)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>EOM</italic> (Bernadó <italic>et al.</italic>, 2007<xref ref-type="bibr" rid="bb8"> ▸</xref>) <italic>via</italic><italic>ATSAS</italic> online (<ext-link ext-link-type="uri" xlink:href="https://www.embl-hamburg.de/biosaxs/atsas-online/">https://www.embl-hamburg.de/biosaxs/atsas-online/</ext-link>)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Missing sequence modelling</td><td rowspan="1" colspan="1" align="left" valign="top"><italic>MODELLER</italic> (<ext-link ext-link-type="uri" xlink:href="https://salilab.org?modeller/">https://salilab.org?modeller/</ext-link>; Webb & Sali, 2014<xref ref-type="bibr" rid="bb97"> ▸</xref>)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Three-dimensional graphic model representations</td><td rowspan="1" colspan="1" align="left" valign="top"><italic>PyMOL</italic> v.1.70.0.5 Win64</td></tr></tbody></table></table-wrap><table-wrap orientation="portrait" id="d35e4692" position="anchor"><caption><p>(<italic>d</italic>) Structural parameters.</p></caption><table frame="hsides" rules="groups"><thead valign="top"><tr><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top"> </th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top">GI (tetramer)</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top">BSA</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top">CaM</th></tr></thead><tbody valign="top"><tr><td rowspan="1" colspan="4" align="left" valign="top">Guinier analysis</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>I</italic>(0) (cm<sup>−1</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">0.0759 ± 0.0008</td><td rowspan="1" colspan="1" align="left" valign="top">0.0861 ± 0.0008</td><td rowspan="1" colspan="1" align="left" valign="top">0.0554 ± 0.00008</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>R</italic><sub>g</sub> (Å)</td><td rowspan="1" colspan="1" align="left" valign="top">32.87 ± 0.13</td><td rowspan="1" colspan="1" align="left" valign="top">28.33 ± 0.05</td><td rowspan="1" colspan="1" align="left" valign="top">21.74 ± 0.06</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>q</italic><sub>min</sub> (Å<sup>−1</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">0.007</td><td rowspan="1" colspan="1" align="left" valign="top">0.007</td><td rowspan="1" colspan="1" align="left" valign="top">0.007</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>qR</italic><sub>g</sub> max (<italic>q</italic><sub>min</sub> = 0.0066 Å<sup>−1</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">1.3</td><td rowspan="1" colspan="1" align="left" valign="top">1.3</td><td rowspan="1" colspan="1" align="left" valign="top">1.3</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Coefficient of correlation, <italic>R</italic><sup>2</sup></td><td rowspan="1" colspan="1" align="left" valign="top">0.999</td><td rowspan="1" colspan="1" align="left" valign="top">0.999</td><td rowspan="1" colspan="1" align="left" valign="top">0.999</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>M</italic> from <italic>I</italic>(0) (ratio to predicted)</td><td rowspan="1" colspan="1" align="left" valign="top">178312 (1.03)</td><td rowspan="1" colspan="1" align="left" valign="top">65589 (0.99)</td><td rowspan="1" colspan="1" align="left" valign="top">21944 (1.31)</td></tr><tr><td rowspan="1" colspan="4" align="left" valign="top"><italic>P</italic>(<italic>r</italic>) analysis</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>I</italic>(0) (cm<sup>−1</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">0.0748 ± 0.00008</td><td rowspan="1" colspan="1" align="left" valign="top">0.0850 ± 0.00006</td><td rowspan="1" colspan="1" align="left" valign="top">0.0533 ± 0.00006</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>R</italic><sub>g</sub> (Å)</td><td rowspan="1" colspan="1" align="left" valign="top">32.65 ± 0.04</td><td rowspan="1" colspan="1" align="left" valign="top">28.32 ± 0.03</td><td rowspan="1" colspan="1" align="left" valign="top">22.2 ± 0.06</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>d</italic><sub>max</sub> (Å)</td><td rowspan="1" colspan="1" align="left" valign="top">92</td><td rowspan="1" colspan="1" align="left" valign="top">87</td><td rowspan="1" colspan="1" align="left" valign="top">72</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>q</italic> range (Å<sup>−1</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">0.007–0.243</td><td rowspan="1" colspan="1" align="left" valign="top">0.007–0.282</td><td rowspan="1" colspan="1" align="left" valign="top">0.0074–0.310</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> χ<sup>2</sup> (total estimate from <italic>GNOM</italic>)</td><td rowspan="1" colspan="1" align="left" valign="top">0.929 (0.94)</td><td rowspan="1" colspan="1" align="left" valign="top">0.858 (0.96)</td><td rowspan="1" colspan="1" align="left" valign="top">0.855 (0.91)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>M</italic> from <italic>I</italic>(0) (ratio to predicted value)</td><td rowspan="1" colspan="1" align="left" valign="top">180191 (1.04)</td><td rowspan="1" colspan="1" align="left" valign="top">65354 (1.00)</td><td rowspan="1" colspan="1" align="left" valign="top">21718 (1.29)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Porod volume (Å<sup>−3</sup>) (ratio <italic>V</italic><sub>P</sub>/calculated <italic>M)</italic></td><td rowspan="1" colspan="1" align="left" valign="top">229000 (1.3)</td><td rowspan="1" colspan="1" align="left" valign="top">101000 (1.5)</td><td rowspan="1" colspan="1" align="left" valign="top">25200 (1.5)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>V</italic>, <italic>M</italic> using the Fischer method (ratio of <italic>M</italic> to expected)</td><td rowspan="1" colspan="1" align="left" valign="top">192400, 157.9 (0.91)</td><td rowspan="1" colspan="1" align="left" valign="top">82440, 67.9 (1.02)</td><td rowspan="1" colspan="1" align="left" valign="top">21550, 17.7 (1.05)</td></tr></tbody></table></table-wrap><table-wrap orientation="portrait" id="d35e4955" position="anchor"><caption><p>(<italic>e</italic>) Shape model-fitting results.</p></caption><table frame="hsides" rules="groups"><thead valign="top"><tr><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top"> </th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top">GI (tetramer)</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top">BSA</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top">CaM</th></tr></thead><tbody valign="top"><tr><td rowspan="1" colspan="4" align="left" valign="top"><italic>DAMMIF</italic> (default parameters, 20 calculations)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>q</italic> range for fitting (Å<sup>−1</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">0.007–0.243</td><td rowspan="1" colspan="1" align="left" valign="top">0.007–0.282</td><td rowspan="1" colspan="1" align="left" valign="top">0.007–0.310</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Symmetry, anisotropy assumptions</td><td rowspan="1" colspan="1" align="left" valign="top"><italic>P</italic>1, none</td><td rowspan="1" colspan="1" align="left" valign="top"><italic>P</italic>1, none</td><td rowspan="1" colspan="1" align="left" valign="top"><italic>P</italic>1, prolate</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> NSD (standard deviation), No. of clusters</td><td rowspan="1" colspan="1" align="left" valign="top">0.62 (0.01), 1</td><td rowspan="1" colspan="1" align="left" valign="top">0.75 (0.63), 6</td><td rowspan="1" colspan="1" align="left" valign="top">0.77 (0.02), 4</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> χ<sup>2</sup> range</td><td rowspan="1" colspan="1" align="left" valign="top">2.25–2.29</td><td rowspan="1" colspan="1" align="left" valign="top">0.96–0.99</td><td rowspan="1" colspan="1" align="left" valign="top">1.30–1.37</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Constant adjustment to intensities</td><td rowspan="1" colspan="1" align="left" valign="top">Skipped, unable to determine</td><td rowspan="1" colspan="1" align="left" valign="top">1.51 × 10<sup>−4</sup></td><td rowspan="1" colspan="1" align="left" valign="top">1.48 × 10<sup>−4</sup></td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Resolution (from <italic>SASRES</italic>) (Å) </td><td rowspan="1" colspan="1" align="left" valign="top">37 ± 3</td><td rowspan="1" colspan="1" align="left" valign="top">32 ± 3</td><td rowspan="1" colspan="1" align="left" valign="top">30 ± 3</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>M</italic> estimate as 0.5 × volume of models (Da) (ratio to expected)</td><td rowspan="1" colspan="1" align="left" valign="top">134000 (0.77)</td><td rowspan="1" colspan="1" align="left" valign="top">66700 (1.00)</td><td rowspan="1" colspan="1" align="left" valign="top">16300 (0.97)</td></tr><tr><td rowspan="1" colspan="4" align="left" valign="top"><italic>DAMMIN</italic> (default parameters)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>q</italic> range for fitting (Å<sup>−1</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">0.007–0.243</td><td rowspan="1" colspan="1" align="left" valign="top">0.007–0.282</td><td rowspan="1" colspan="1" align="left" valign="top">0.007–0.310</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Symmetry, anisotropy assumptions</td><td rowspan="1" colspan="1" align="left" valign="top"><italic>P</italic>1</td><td rowspan="1" colspan="1" align="left" valign="top"><italic>P</italic>1</td><td rowspan="1" colspan="1" align="left" valign="top"><italic>P</italic>1</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> χ<sup>2</sup>, <italic>CORMAP</italic><italic>P</italic>-values</td><td rowspan="1" colspan="1" align="left" valign="top">0.95, 0.04</td><td rowspan="1" colspan="1" align="left" valign="top">0.85, 0.16</td><td rowspan="1" colspan="1" align="left" valign="top">0.844, 0.53</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Constant adjustment to intensities</td><td rowspan="1" colspan="1" align="left" valign="top">2.697 × 10<sup>−5</sup></td><td rowspan="1" colspan="1" align="left" valign="top">7.736 × 10<sup>−5</sup></td><td rowspan="1" colspan="1" align="left" valign="top">1.877 × 10<sup>−4</sup></td></tr></tbody></table></table-wrap><table-wrap orientation="portrait" id="d35e5149" position="anchor"><caption><p>(<italic>f</italic>) Atomistic modelling.</p></caption><table frame="hsides" rules="groups"><tbody valign="top"><tr><td rowspan="1" colspan="1" align="left" valign="top">Crystal structures </td><td rowspan="1" colspan="1" align="left" valign="top">PDB entry <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/cr.cgi?rm=pdb&pdbId=1oad">1oad</ext-link></td><td rowspan="1" colspan="1" align="left" valign="top">PDB entry <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/cr.cgi?rm=pdb&pdbId=4f5s">4f5s</ext-link> (chain <italic>A</italic>) </td><td rowspan="1" colspan="1" align="left" valign="top">PDB entry 1cll+<xref ref-type="table-fn" rid="tfn1">†</xref></td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>q</italic> range for all modelling </td><td rowspan="1" colspan="1" align="left" valign="top">0.007–0.243 </td><td rowspan="1" colspan="1" align="left" valign="top">0.007–0.282 </td><td rowspan="1" colspan="1" align="left" valign="top">0.007–0.310</td></tr><tr><td rowspan="1" colspan="4" align="left" valign="top"><italic>FoXS</italic><xref ref-type="table-fn" rid="tfn2">‡</xref></td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> χ<sup>2</sup>, <italic>P</italic>-value</td><td rowspan="1" colspan="1" align="left" valign="top">1.02, 0.05</td><td rowspan="1" colspan="1" align="left" valign="top">4.4, 0.00</td><td rowspan="1" colspan="1" align="left" valign="top">9.2, 0.00</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Predicted <italic>R</italic><sub>g</sub> (Å)</td><td rowspan="1" colspan="1" align="left" valign="top">31.70</td><td rowspan="1" colspan="1" align="left" valign="top">26.75</td><td rowspan="1" colspan="1" align="left" valign="top">21.58</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>c</italic><sub>1</sub>, <italic>c</italic><sub>2</sub></td><td rowspan="1" colspan="1" align="left" valign="top">1.03, 0.81</td><td rowspan="1" colspan="1" align="left" valign="top">0.99, 2.39</td><td rowspan="1" colspan="1" align="left" valign="top">0.99, 2.94</td></tr><tr><td rowspan="1" colspan="4" align="left" valign="top"><italic>CRYSOL</italic><xref ref-type="table-fn" rid="tfn3">§</xref> (with default parameters)</td></tr><tr><td rowspan="1" colspan="4" align="left" valign="top"> No constant subtraction</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> χ<sup>2</sup>, <italic>P</italic>-value</td><td rowspan="1" colspan="1" align="left" valign="top">1.00, 0.05 </td><td rowspan="1" colspan="1" align="left" valign="top">2.78, 0.00 </td><td rowspan="1" colspan="1" align="left" valign="top">15.95, 0.00</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Predicted <italic>R</italic><sub>g</sub> (Å) </td><td rowspan="1" colspan="1" align="left" valign="top">32.69</td><td rowspan="1" colspan="1" align="left" valign="top">27.89</td><td rowspan="1" colspan="1" align="left" valign="top">22.51</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Vol (Å), Ra (Å), Dro (e Å<sup>−3</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">230987, 1.80, 0.0130</td><td rowspan="1" colspan="1" align="left" valign="top">76791, 1.80, 0.035</td><td rowspan="1" colspan="1" align="left" valign="top">20271, 1.40, 0.025</td></tr><tr><td rowspan="1" colspan="4" align="left" valign="top"> Constant subtraction allowed</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> χ<sup>2</sup>, <italic>P</italic>-value</td><td rowspan="1" colspan="1" align="left" valign="top">1.01, 0.05 </td><td rowspan="1" colspan="1" align="left" valign="top">2.14, 0.00 </td><td rowspan="1" colspan="1" align="left" valign="top">12.62, 0.00</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Predicted <italic>R</italic><sub>g</sub> (Å)</td><td rowspan="1" colspan="1" align="left" valign="top">32.71 </td><td rowspan="1" colspan="1" align="left" valign="top">28.01 </td><td rowspan="1" colspan="1" align="left" valign="top">22.11</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Vol (Å), Ra (Å), Dro (e Å<sup>−3</sup>)</td><td rowspan="1" colspan="1" align="left" valign="top">226689, 1.40, 0.013 </td><td rowspan="1" colspan="1" align="left" valign="top">76791, 1.80, 0.037 </td><td rowspan="1" colspan="1" align="left" valign="top">22012, 1.40, 0.055</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">Multistate/ensemble models</td><td rowspan="1" colspan="1"> </td><td rowspan="1" colspan="1"> </td><td rowspan="1" colspan="1"> </td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Starting crystal structures</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">PDB entry <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/cr.cgi?rm=pdb&pdbId=4f5s">4f5s</ext-link> (chain <italic>A</italic>) </td><td rowspan="1" colspan="1" align="left" valign="top">PDB entry 1cll+<xref ref-type="table-fn" rid="tfn1">†</xref></td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Flexible residues </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">183–187 and 381–384</td><td rowspan="1" colspan="1" align="left" valign="top">1–3 (ADQ), 77–87 (KDTDS)</td></tr><tr><td rowspan="1" colspan="4" align="left" valign="top">
<italic>MultiFoXS</italic><xref ref-type="table-fn" rid="tfn4">¶</xref> (10 000 models in starting set)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> No. of states </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">1 </td><td rowspan="1" colspan="1" align="left" valign="top">1</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> χ<sup>2</sup>, <italic>CORMAP</italic><italic>P</italic>-values </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">1.05, 0.02 </td><td rowspan="1" colspan="1" align="left" valign="top">0.85, 0.31</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>c</italic><sub>1</sub>, <italic>c</italic><sub>2</sub></td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0.99, 0.63 </td><td rowspan="1" colspan="1" align="left" valign="top">1.05, 0.99</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>R</italic><sub>g</sub> values of each state (Å) </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">27.59 </td><td rowspan="1" colspan="1" align="left" valign="top">21.03</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Weights <italic>w<sub>n</sub></italic></td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">1</td><td rowspan="1" colspan="1" align="left" valign="top">1</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> No. of states </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">2</td><td rowspan="1" colspan="1" align="left" valign="top">2</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> χ<sup>2</sup>, <italic>CORMAP</italic><italic>P</italic>-values </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0.96, 0.09 </td><td rowspan="1" colspan="1" align="left" valign="top">0.79, 0.79</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>c</italic><sub>1</sub>, <italic>c</italic><sub>2</sub></td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">1.02, 1.21</td><td rowspan="1" colspan="1" align="left" valign="top">1.02, 1.50</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>R</italic><sub>g</sub> values of each state (Å) </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">26.42, 32.35 </td><td rowspan="1" colspan="1" align="left" valign="top">22.32, 19.47</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Weights <italic>w<sub>n</sub></italic></td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0.83, 0.17 </td><td rowspan="1" colspan="1" align="left" valign="top">0.70, 0.30</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> No. of states</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">3</td><td rowspan="1" colspan="1" align="left" valign="top">3</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> χ<sup>2</sup>, <italic>CORMAP P</italic>-values </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0.82, 0.17</td><td rowspan="1" colspan="1" align="left" valign="top">0.79, 0.79</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>c</italic><sub>1</sub>, <italic>c</italic><sub>2</sub></td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">1.02, 0.94 </td><td rowspan="1" colspan="1" align="left" valign="top">1.02, 1.52</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top">
<italic>R<sub>g</sub></italic> values of each state (Å) </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">26.42, 30.43, 29.80 </td><td rowspan="1" colspan="1" align="left" valign="top">22.32, 30.25, 19.00</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Weights <italic>w<sub>n</sub></italic></td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0.74, 0.08, 0.08 </td><td rowspan="1" colspan="1" align="left" valign="top">0.68, 0.13, 0.18</td></tr><tr><td rowspan="1" colspan="4" align="left" valign="top">
<italic>EOM</italic> (default parameters, 10 000 models in initial ensemble, native-like models, constant subtraction allowed)</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> χ<sup>2</sup>, <italic>CORMAP</italic><italic>P</italic>-values </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0.82, 0.79</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> Constant subtraction </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">0</td></tr><tr><td rowspan="1" colspan="1" align="left" valign="top"> No. of representative structures</td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top"> </td><td rowspan="1" colspan="1" align="left" valign="top">13</td></tr></tbody></table></table-wrap><table-wrap orientation="portrait" id="d35e5667" position="anchor"><caption><p>(<italic>g</italic>) SASBDB IDs for data and models.</p></caption><table frame="hsides" rules="groups"><thead valign="top"><tr><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top">GI</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top">BS</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top">CaM</th></tr></thead><tbody valign="top"><tr><td rowspan="1" colspan="1" align="left" valign="top">SASDCK2</td><td rowspan="1" colspan="1" align="left" valign="top">SASDCJ3</td><td rowspan="1" colspan="1" align="left" valign="top">SASDCQ2</td></tr></tbody></table><table-wrap-foot><fn id="tfn1"><label>†</label><p>PDB entry 1cll+ is PDB entry <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/cr.cgi?rm=pdb&pdbId=1cll">1cll</ext-link> plus the missing ADQ at the N-terminus and the C-terminal K missing in the crystal structure.</p></fn><fn id="tfn2"><label>‡</label><p>In <italic>FoXS</italic> the adjustable parameters <italic>c</italic><sub>1</sub> and <italic>c</italic><sub>2</sub> are adjustments for excluded volume and hydration density. <italic>c</italic><sub>1</sub> can vary by 5% (0.95–1.05) and the maximum hydration adjustment <italic>c</italic><sub>2</sub> of 4.0 corresponds to ∼0.388 e Å<sup>−3</sup> (compared with bulk solvent density ρ = 0.334 e Å<sup>−3</sup>).</p></fn><fn id="tfn3"><label>§</label><p>In <italic>CRYSOL</italic> the adjustable parameters are excluded volume (Vol in Å<sup>3</sup>), optimal atomic radius (Ra in Å) and Dro (optimal contrast of the hydration shell in e Å<sup>−3</sup>).</p></fn><fn id="tfn4"><label>¶</label><p>In <italic>MultiFoXS</italic><italic>c</italic><sub>1</sub> and <italic>c</italic><sub>2</sub> are the same for all states in a set; the scale factor <italic>c</italic> is then optimized for each state and a relative weight <italic>w<sub>n</sub></italic> for each state <italic>n</italic> is output.</p></fn></table-wrap-foot></table-wrap></table-wrap-group></floats-group></pmc><affiliations><list><country><li>Allemagne</li><li>Australie</li><li>France</li><li>Israël</li><li>Japon</li><li>Suisse</li><li>États-Unis</li></country></list><tree><country name="Australie"><noRegion><name sortKey="Trewhella, Jill" sort="Trewhella, Jill" uniqKey="Trewhella J" first="Jill" last="Trewhella">Jill Trewhella</name></noRegion><name sortKey="Duff, Anthony P" sort="Duff, Anthony P" uniqKey="Duff A" first="Anthony P." last="Duff">Anthony P. Duff</name><name sortKey="Guss, J Mitchell" sort="Guss, J Mitchell" uniqKey="Guss J" first="J. Mitchell" last="Guss">J. Mitchell Guss</name><name sortKey="Jacques, David A" sort="Jacques, David A" uniqKey="Jacques D" first="David A." last="Jacques">David A. Jacques</name><name sortKey="Kirby, Nigel M" sort="Kirby, Nigel M" uniqKey="Kirby N" first="Nigel M." last="Kirby">Nigel M. Kirby</name><name sortKey="Kwan, Ann H" sort="Kwan, Ann H" uniqKey="Kwan A" first="Ann H." last="Kwan">Ann H. Kwan</name><name sortKey="Ryan, Timothy M" sort="Ryan, Timothy M" uniqKey="Ryan T" first="Timothy M." last="Ryan">Timothy M. Ryan</name><name sortKey="Whitten, Andrew E" sort="Whitten, Andrew E" uniqKey="Whitten A" first="Andrew E." last="Whitten">Andrew E. Whitten</name></country><country name="France"><noRegion><name sortKey="Durand, Dominique" sort="Durand, Dominique" uniqKey="Durand D" first="Dominique" last="Durand">Dominique Durand</name></noRegion><name sortKey="Gabel, Frank" sort="Gabel, Frank" uniqKey="Gabel F" first="Frank" last="Gabel">Frank Gabel</name><name sortKey="Perez, Javier" sort="Perez, Javier" uniqKey="Perez J" first="Javier" last="Pérez">Javier Pérez</name><name sortKey="Vachette, Patrice" sort="Vachette, Patrice" uniqKey="Vachette P" first="Patrice" last="Vachette">Patrice Vachette</name></country><country name="États-Unis"><noRegion><name sortKey="Hendrickson, Wayne A" sort="Hendrickson, Wayne A" uniqKey="Hendrickson W" first="Wayne A." last="Hendrickson">Wayne A. Hendrickson</name></noRegion><name sortKey="Hura, Greg L" sort="Hura, Greg L" uniqKey="Hura G" first="Greg L." last="Hura">Greg L. Hura</name><name sortKey="Pollack, Lois" sort="Pollack, Lois" uniqKey="Pollack L" first="Lois" last="Pollack">Lois Pollack</name><name sortKey="Sali, Andrej" sort="Sali, Andrej" uniqKey="Sali A" first="Andrej" last="Sali">Andrej Sali</name><name sortKey="Tainer, John A" sort="Tainer, John A" uniqKey="Tainer J" first="John A." last="Tainer">John A. Tainer</name><name sortKey="Westbrook, John" sort="Westbrook, John" uniqKey="Westbrook J" first="John" last="Westbrook">John Westbrook</name></country><country name="Israël"><noRegion><name sortKey="Schneidman Duhovny, Dina" sort="Schneidman Duhovny, Dina" uniqKey="Schneidman Duhovny D" first="Dina" last="Schneidman-Duhovny">Dina Schneidman-Duhovny</name></noRegion></country><country name="Suisse"><noRegion><name sortKey="Schwede, Torsten" sort="Schwede, Torsten" uniqKey="Schwede T" first="Torsten" last="Schwede">Torsten Schwede</name></noRegion></country><country name="Allemagne"><noRegion><name sortKey="Svergun, Dmitri I" sort="Svergun, Dmitri I" uniqKey="Svergun D" first="Dmitri I." last="Svergun">Dmitri I. Svergun</name></noRegion></country><country name="Japon"><noRegion><name sortKey="Sugiyama, Masaaki" sort="Sugiyama, Masaaki" uniqKey="Sugiyama M" first="Masaaki" last="Sugiyama">Masaaki Sugiyama</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Wicri/Asie/explor/AustralieFrV1/Data/Pmc/Checkpoint
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000468 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Pmc/Checkpoint/biblio.hfd -nk 000468 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Wicri/Asie
|area= AustralieFrV1
|flux= Pmc
|étape= Checkpoint
|type= RBID
|clé= PMC:5586245
|texte= 2017 publication guidelines for structural modelling of small-angle scattering data from biomolecules in solution: an update
}}
Pour générer des pages wiki
HfdIndexSelect -h $EXPLOR_AREA/Data/Pmc/Checkpoint/RBID.i -Sk "pubmed:28876235" \
| HfdSelect -Kh $EXPLOR_AREA/Data/Pmc/Checkpoint/biblio.hfd \
| NlmPubMed2Wicri -a AustralieFrV1
| This area was generated with Dilib version V0.6.33. |  |