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Merging of synchrotron serial crystallographic data by a genetic algorithm

Recent advances in macromolecular crystallography have made it practical to rapidly collect hundreds of sub-data sets consisting of small oscillations of incomplete data. This approach, generally referred to as serial crystallography, has many uses, including an increased effective dose per data set...

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Autores principales: Zander, Ulrich, Cianci, Michele, Foos, Nicolas, Silva, Catarina S., Mazzei, Luca, Zubieta, Chloe, de Maria, Alejandro, Nanao, Max H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5013596/
https://www.ncbi.nlm.nih.gov/pubmed/27599735
http://dx.doi.org/10.1107/S2059798316012079
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author Zander, Ulrich
Cianci, Michele
Foos, Nicolas
Silva, Catarina S.
Mazzei, Luca
Zubieta, Chloe
de Maria, Alejandro
Nanao, Max H.
author_facet Zander, Ulrich
Cianci, Michele
Foos, Nicolas
Silva, Catarina S.
Mazzei, Luca
Zubieta, Chloe
de Maria, Alejandro
Nanao, Max H.
author_sort Zander, Ulrich
collection PubMed
description Recent advances in macromolecular crystallography have made it practical to rapidly collect hundreds of sub-data sets consisting of small oscillations of incomplete data. This approach, generally referred to as serial crystallography, has many uses, including an increased effective dose per data set, the collection of data from crystals without harvesting (in situ data collection) and studies of dynamic events such as catalytic reactions. However, selecting which data sets from this type of experiment should be merged can be challenging and new methods are required. Here, it is shown that a genetic algorithm can be used for this purpose, and five case studies are presented in which the merging statistics are significantly improved compared with conventional merging of all data.
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spelling pubmed-50135962016-09-20 Merging of synchrotron serial crystallographic data by a genetic algorithm Zander, Ulrich Cianci, Michele Foos, Nicolas Silva, Catarina S. Mazzei, Luca Zubieta, Chloe de Maria, Alejandro Nanao, Max H. Acta Crystallogr D Struct Biol Research Papers Recent advances in macromolecular crystallography have made it practical to rapidly collect hundreds of sub-data sets consisting of small oscillations of incomplete data. This approach, generally referred to as serial crystallography, has many uses, including an increased effective dose per data set, the collection of data from crystals without harvesting (in situ data collection) and studies of dynamic events such as catalytic reactions. However, selecting which data sets from this type of experiment should be merged can be challenging and new methods are required. Here, it is shown that a genetic algorithm can be used for this purpose, and five case studies are presented in which the merging statistics are significantly improved compared with conventional merging of all data. International Union of Crystallography 2016-08-18 /pmc/articles/PMC5013596/ /pubmed/27599735 http://dx.doi.org/10.1107/S2059798316012079 Text en © Zander et al. 2016 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Papers
Zander, Ulrich
Cianci, Michele
Foos, Nicolas
Silva, Catarina S.
Mazzei, Luca
Zubieta, Chloe
de Maria, Alejandro
Nanao, Max H.
Merging of synchrotron serial crystallographic data by a genetic algorithm
title Merging of synchrotron serial crystallographic data by a genetic algorithm
title_full Merging of synchrotron serial crystallographic data by a genetic algorithm
title_fullStr Merging of synchrotron serial crystallographic data by a genetic algorithm
title_full_unstemmed Merging of synchrotron serial crystallographic data by a genetic algorithm
title_short Merging of synchrotron serial crystallographic data by a genetic algorithm
title_sort merging of synchrotron serial crystallographic data by a genetic algorithm
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5013596/
https://www.ncbi.nlm.nih.gov/pubmed/27599735
http://dx.doi.org/10.1107/S2059798316012079
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