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Acta Crystallogr D Biol Crystallogr. 2013 Jul;69(Pt 7):1231-40. doi: 10.1107/S0907444913013620. Epub 2013 Jun 15.

Crystallographic data processing for free-electron laser sources.

Author information

1
Center for Free-Electron Laser Science, DESY, Notkestrasse 85, 22607 Hamburg, Germany. taw@physics.org

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.

KEYWORDS:

Cheetah; CrystFEL; data processing; free-electron lasers; serial crystallography

PMID:
23793149
PMCID:
PMC3689526
DOI:
10.1107/S0907444913013620
[Indexed for MEDLINE]
Free PMC Article

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