2017 publication guidelines for structural modelling of small‐angle scattering data from biomolecules in solution: an update. Issue 9 (6th September 2017)

• Record Type: Journal Article
• Authors: Trewhella, Jill; Duff, Anthony P.; Durand, Dominique; Gabel, Frank; Guss, J. Mitchell; Hendrickson, Wayne A.; Hura, Greg L.; Jacques, David A.; Kirby, Nigel M.; Kwan, Ann H.; Pérez, Javier; Pollack, Lois; Ryan, Timothy M.; Sali, Andrej; Schneidman-Duhovny, Dina; Schwede, Torsten; Svergun, Dmitri I.; Sugiyama, Masaaki; Tainer, John A.; Vachette, Patrice; Westbrook, John; Whitten, Andrew E.
• Is Part Of: Acta crystallographica. Volume 73:Issue 9(2017)
• Page Start: 710
• Page End: 728
• Publication Date: 2017-09-06
• Subjects: small‐angle scattering -- SAXS -- SANS -- biomolecular structure -- proteins -- DNA -- RNA -- structural modelling -- hybrid structural modelling -- publication guidelines -- integrative structural biology; X-ray crystallography -- Periodicals; Crystallography -- Periodicals; Molecular biology -- Periodicals; Molecular structure -- Periodicals; Biomolecules -- Structure -- Periodicals; Cytology -- Periodicals; Biomolecules -- Structure; Crystallography; Cytology; Molecular biology; Molecular structure; X-ray crystallography; Periodicals; 548
• DOI: 10.1107/S2059798317011597
• Languages: English
• ISSNs: 2059-7983

Abstract

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. Abstract : 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.