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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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2018
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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. |
format | Online Article Text |
id | pubmed-5930348 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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