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Determination of Patterson group symmetry from sparse multi-crystal data sets in the presence of an indexing ambiguity

Combining X-ray diffraction data from multiple samples requires determination of the symmetry and resolution of any indexing ambiguity. For the partial data sets typical of in situ room-temperature experiments, determination of the correct symmetry is often not straightforward. The potential for ind...

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Autores principales: Gildea, Richard J., Winter, Graeme
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5930348/
https://www.ncbi.nlm.nih.gov/pubmed/29717711
http://dx.doi.org/10.1107/S2059798318002978
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author Gildea, Richard J.
Winter, Graeme
author_facet Gildea, Richard J.
Winter, Graeme
author_sort Gildea, Richard J.
collection PubMed
description Combining X-ray diffraction data from multiple samples requires determination of the symmetry and resolution of any indexing ambiguity. For the partial data sets typical of in situ room-temperature experiments, determination of the correct symmetry is often not straightforward. The potential for indexing ambiguity in polar space groups is also an issue, although methods to resolve this are available if the true symmetry is known. Here, a method is presented to simultaneously resolve the determination of the Patterson symmetry and the indexing ambiguity for partial data sets.
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spelling pubmed-59303482018-05-11 Determination of Patterson group symmetry from sparse multi-crystal data sets in the presence of an indexing ambiguity Gildea, Richard J. Winter, Graeme Acta Crystallogr D Struct Biol Research Papers Combining X-ray diffraction data from multiple samples requires determination of the symmetry and resolution of any indexing ambiguity. For the partial data sets typical of in situ room-temperature experiments, determination of the correct symmetry is often not straightforward. The potential for indexing ambiguity in polar space groups is also an issue, although methods to resolve this are available if the true symmetry is known. Here, a method is presented to simultaneously resolve the determination of the Patterson symmetry and the indexing ambiguity for partial data sets. International Union of Crystallography 2018-04-24 /pmc/articles/PMC5930348/ /pubmed/29717711 http://dx.doi.org/10.1107/S2059798318002978 Text en © Gildea & Winter 2018 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
Gildea, Richard J.
Winter, Graeme
Determination of Patterson group symmetry from sparse multi-crystal data sets in the presence of an indexing ambiguity
title Determination of Patterson group symmetry from sparse multi-crystal data sets in the presence of an indexing ambiguity
title_full Determination of Patterson group symmetry from sparse multi-crystal data sets in the presence of an indexing ambiguity
title_fullStr Determination of Patterson group symmetry from sparse multi-crystal data sets in the presence of an indexing ambiguity
title_full_unstemmed Determination of Patterson group symmetry from sparse multi-crystal data sets in the presence of an indexing ambiguity
title_short Determination of Patterson group symmetry from sparse multi-crystal data sets in the presence of an indexing ambiguity
title_sort determination of patterson group symmetry from sparse multi-crystal data sets in the presence of an indexing ambiguity
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5930348/
https://www.ncbi.nlm.nih.gov/pubmed/29717711
http://dx.doi.org/10.1107/S2059798318002978
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