Keep it together: restraints in crystallographic refinement of macromolecule–ligand complexes

A short introduction is provided to the concept of restraints in macromolecular crystallographic refinement. A typical ligand restraint-generation process is then described, covering types of input, the methodology and the mechanics behind the software in general terms, how this has evolved over rec...

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Detalles Bibliográficos
Autores principales: Steiner, Roberto A., Tucker, Julie A.
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/PMC5297912/
https://www.ncbi.nlm.nih.gov/pubmed/28177305
http://dx.doi.org/10.1107/S2059798316017964
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author Steiner, Roberto A.
Tucker, Julie A.
author_facet Steiner, Roberto A.
Tucker, Julie A.
author_sort Steiner, Roberto A.
collection PubMed
description A short introduction is provided to the concept of restraints in macromolecular crystallographic refinement. A typical ligand restraint-generation process is then described, covering types of input, the methodology and the mechanics behind the software in general terms, how this has evolved over recent years and what to look for in the output. Finally, the currently available restraint-generation software is compared, concluding with some thoughts for the future.
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spelling pubmed-52979122017-02-17 Keep it together: restraints in crystallographic refinement of macromolecule–ligand complexes Steiner, Roberto A. Tucker, Julie A. Acta Crystallogr D Struct Biol Research Papers A short introduction is provided to the concept of restraints in macromolecular crystallographic refinement. A typical ligand restraint-generation process is then described, covering types of input, the methodology and the mechanics behind the software in general terms, how this has evolved over recent years and what to look for in the output. Finally, the currently available restraint-generation software is compared, concluding with some thoughts for the future. International Union of Crystallography 2017-02-01 /pmc/articles/PMC5297912/ /pubmed/28177305 http://dx.doi.org/10.1107/S2059798316017964 Text en © Steiner & Tucker 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
Steiner, Roberto A.
Tucker, Julie A.
Keep it together: restraints in crystallographic refinement of macromolecule–ligand complexes
title Keep it together: restraints in crystallographic refinement of macromolecule–ligand complexes
title_full Keep it together: restraints in crystallographic refinement of macromolecule–ligand complexes
title_fullStr Keep it together: restraints in crystallographic refinement of macromolecule–ligand complexes
title_full_unstemmed Keep it together: restraints in crystallographic refinement of macromolecule–ligand complexes
title_short Keep it together: restraints in crystallographic refinement of macromolecule–ligand complexes
title_sort keep it together: restraints in crystallographic refinement of macromolecule–ligand complexes
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5297912/
https://www.ncbi.nlm.nih.gov/pubmed/28177305
http://dx.doi.org/10.1107/S2059798316017964
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