4.4 Article

Crystallographic data processing for free-electron laser sources

Journal

ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY
Volume 69, Issue -, Pages 1231-1240

Publisher

INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S0907444913013620

Keywords

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Funding

  1. National Institutes of Health [NIH 1R01GM095583, GM073210, GM082250, GM094625]
  2. National Science Foundation [MCB-1021557]
  3. Hamburg Ministry of Science and Research
  4. Joachim Herz Stiftung as part of the Hamburg Initiative for Excellence in Research

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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.

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