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2023 update of template tables for reporting biomolecular structural modelling of small-angle scattering data

In 2017, guidelines were published for reporting structural modelling of small-angle scattering (SAS) data from biomolecules in solution that exemplified best-practice documentation of experiments and analysis. Since then, there has been significant progress in SAS data and model archiving, and the...

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Detalles Bibliográficos
Autores principales: Trewhella, Jill, Jeffries, Cy M., Whitten, Andrew E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9912924/
https://www.ncbi.nlm.nih.gov/pubmed/36762858
http://dx.doi.org/10.1107/S2059798322012141
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author Trewhella, Jill
Jeffries, Cy M.
Whitten, Andrew E.
author_facet Trewhella, Jill
Jeffries, Cy M.
Whitten, Andrew E.
author_sort Trewhella, Jill
collection PubMed
description In 2017, guidelines were published for reporting structural modelling of small-angle scattering (SAS) data from biomolecules in solution that exemplified best-practice documentation of experiments and analysis. Since then, there has been significant progress in SAS data and model archiving, and the IUCr journal editors announced that the IUCr biology journals will require the deposition of SAS data used in biomolecular structure solution into a public archive, as well as adherence to the 2017 reporting guidelines. In this context, the reporting template tables accompanying the 2017 publication guidelines have been reviewed with a focus on making them both easier to use and more general. With input from the SAS community via the IUCr Commission on SAS and attendees of the triennial 2022 SAS meeting (SAS2022, Campinas, Brazil), an updated reporting template table has been developed that includes standard descriptions for proteins, glycosylated proteins, DNA and RNA, with some reorganization of the data to improve readability and interpretation. In addition, a specialized template has been developed for reporting SAS contrast-variation (SAS-cv) data and models that incorporates the additional reporting requirements from the 2017 guidelines for these more complicated experiments. To demonstrate their utility, examples of reporting with these new templates are provided for a SAS study of a DNA–protein complex and a SAS-cv experiment on a protein complex. The examples demonstrate how the tabulated information promotes transparent reporting that, in combination with the recommended figures and additional information best presented in the main text, enables the reader of the work to readily draw their own conclusions regarding the quality of the data and the validity of the models presented.
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spelling pubmed-99129242023-02-14 2023 update of template tables for reporting biomolecular structural modelling of small-angle scattering data Trewhella, Jill Jeffries, Cy M. Whitten, Andrew E. Acta Crystallogr D Struct Biol Research Papers In 2017, guidelines were published for reporting structural modelling of small-angle scattering (SAS) data from biomolecules in solution that exemplified best-practice documentation of experiments and analysis. Since then, there has been significant progress in SAS data and model archiving, and the IUCr journal editors announced that the IUCr biology journals will require the deposition of SAS data used in biomolecular structure solution into a public archive, as well as adherence to the 2017 reporting guidelines. In this context, the reporting template tables accompanying the 2017 publication guidelines have been reviewed with a focus on making them both easier to use and more general. With input from the SAS community via the IUCr Commission on SAS and attendees of the triennial 2022 SAS meeting (SAS2022, Campinas, Brazil), an updated reporting template table has been developed that includes standard descriptions for proteins, glycosylated proteins, DNA and RNA, with some reorganization of the data to improve readability and interpretation. In addition, a specialized template has been developed for reporting SAS contrast-variation (SAS-cv) data and models that incorporates the additional reporting requirements from the 2017 guidelines for these more complicated experiments. To demonstrate their utility, examples of reporting with these new templates are provided for a SAS study of a DNA–protein complex and a SAS-cv experiment on a protein complex. The examples demonstrate how the tabulated information promotes transparent reporting that, in combination with the recommended figures and additional information best presented in the main text, enables the reader of the work to readily draw their own conclusions regarding the quality of the data and the validity of the models presented. International Union of Crystallography 2023-02-07 /pmc/articles/PMC9912924/ /pubmed/36762858 http://dx.doi.org/10.1107/S2059798322012141 Text en © Jill Trewhella et al. 2023 https://creativecommons.org/licenses/by/4.0/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.
spellingShingle Research Papers
Trewhella, Jill
Jeffries, Cy M.
Whitten, Andrew E.
2023 update of template tables for reporting biomolecular structural modelling of small-angle scattering data
title 2023 update of template tables for reporting biomolecular structural modelling of small-angle scattering data
title_full 2023 update of template tables for reporting biomolecular structural modelling of small-angle scattering data
title_fullStr 2023 update of template tables for reporting biomolecular structural modelling of small-angle scattering data
title_full_unstemmed 2023 update of template tables for reporting biomolecular structural modelling of small-angle scattering data
title_short 2023 update of template tables for reporting biomolecular structural modelling of small-angle scattering data
title_sort 2023 update of template tables for reporting biomolecular structural modelling of small-angle scattering data
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9912924/
https://www.ncbi.nlm.nih.gov/pubmed/36762858
http://dx.doi.org/10.1107/S2059798322012141
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