Using more than 801 296 small-molecule crystal structures to aid in protein structure refinement and analysis

The Cambridge Structural Database (CSD) is the worldwide resource for the dissemination of all published three-dimensional structures of small-molecule organic and metal–organic compounds. This paper briefly describes how this collection of crystal structures can be used en masse in the context of m...

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Detalles Bibliográficos
Autores principales: Cole, Jason C., Giangreco, Ilenia, Groom, Colin R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
Materias:
Research Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5349435/
https://www.ncbi.nlm.nih.gov/pubmed/28291758
http://dx.doi.org/10.1107/S2059798316014352
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author Cole, Jason C.
Giangreco, Ilenia
Groom, Colin R.
author_facet Cole, Jason C.
Giangreco, Ilenia
Groom, Colin R.
author_sort Cole, Jason C.
collection PubMed
description The Cambridge Structural Database (CSD) is the worldwide resource for the dissemination of all published three-dimensional structures of small-molecule organic and metal–organic compounds. This paper briefly describes how this collection of crystal structures can be used en masse in the context of macromolecular crystallography. Examples highlight how the CSD and associated software aid protein–ligand complex validation, and show how the CSD could be further used in the generation of geometrical restraints for protein structure refinement.
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spelling pubmed-53494352017-03-24 Using more than 801 296 small-molecule crystal structures to aid in protein structure refinement and analysis Cole, Jason C. Giangreco, Ilenia Groom, Colin R. Acta Crystallogr D Struct Biol Research Papers The Cambridge Structural Database (CSD) is the worldwide resource for the dissemination of all published three-dimensional structures of small-molecule organic and metal–organic compounds. This paper briefly describes how this collection of crystal structures can be used en masse in the context of macromolecular crystallography. Examples highlight how the CSD and associated software aid protein–ligand complex validation, and show how the CSD could be further used in the generation of geometrical restraints for protein structure refinement. International Union of Crystallography 2017-02-22 /pmc/articles/PMC5349435/ /pubmed/28291758 http://dx.doi.org/10.1107/S2059798316014352 Text en © Cole et al. 2017 http://creativecommons.org/licenses/by/2.0/uk/ 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.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Papers
Cole, Jason C.
Giangreco, Ilenia
Groom, Colin R.
Using more than 801 296 small-molecule crystal structures to aid in protein structure refinement and analysis
title Using more than 801 296 small-molecule crystal structures to aid in protein structure refinement and analysis
title_full Using more than 801 296 small-molecule crystal structures to aid in protein structure refinement and analysis
title_fullStr Using more than 801 296 small-molecule crystal structures to aid in protein structure refinement and analysis
title_full_unstemmed Using more than 801 296 small-molecule crystal structures to aid in protein structure refinement and analysis
title_short Using more than 801 296 small-molecule crystal structures to aid in protein structure refinement and analysis
title_sort using more than 801 296 small-molecule crystal structures to aid in protein structure refinement and analysis
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5349435/
https://www.ncbi.nlm.nih.gov/pubmed/28291758
http://dx.doi.org/10.1107/S2059798316014352
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