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Merging of synchrotron serial crystallographic data by a genetic algorithm.

ABSTRACT: 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.

SUBMITTER: Zander U

PROVIDER: S-EPMC5013596 | biostudies-literature | 2016 Sep

REPOSITORIES: biostudies-literature

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Merging of synchrotron serial crystallographic data by a genetic algorithm.

Zander Ulrich U Cianci Michele M Foos Nicolas N Silva Catarina S CS Mazzei Luca L Zubieta Chloe C de Maria Alejandro A Nanao Max H MH

Acta crystallographica. Section D, Structural biology 20160818 Pt 9

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 expe ...[more]

PMID: 27599735

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