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Crystallographic data processing for free-electron laser sources.

ABSTRACT: A processing pipeline for diffraction data acquired using the `serial crystallography' methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A detailed analysis of the nature and impact of indexing ambiguities is presented. Simulations of the Monte Carlo integration scheme, which accounts for the partially recorded nature of the diffraction intensities, are presented and show that the integration of partial reflections could be made to converge more quickly if the bandwidth of the X-rays were to be increased by a small amount or if a slight convergence angle were introduced into the incident beam.

SUBMITTER: White TA

PROVIDER: S-EPMC3689526 | biostudies-literature | 2013 Jul

REPOSITORIES: biostudies-literature

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Crystallographic data processing for free-electron laser sources.

White Thomas A TA Barty Anton A Stellato Francesco F Holton James M JM Kirian Richard A RA Zatsepin Nadia A NA Chapman Henry N HN

Acta crystallographica. Section D, Biological crystallography 20130615 Pt 7

A processing pipeline for diffraction data acquired using the `serial crystallography' methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A detailed analysis of the nature and impact of indexing ambiguities is presented. Simulations of the Monte Carlo integration scheme, which accounts for the partially recorded nature of the diffraction intensities, are presented and show that the inte ...[more]

PMID: 23793149

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