Crystallographic data processing for free-electron laser sources

• Published in: Acta crystallographica. Section D, Biological crystallography. Vol. 69; no. 7; pp. 1231 - 1240
• Main Authors: White, Thomas A., Barty, Anton, Stellato, Francesco, Holton, James M., Kirian, Richard A., Zatsepin, Nadia A., Chapman, Henry N.
• Format: Journal Article
• Language: English
• Published: 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01-07-2013; Wiley Subscription Services, Inc
• Subjects: Algorithms; Ambiguity; BEAMS; Beams (radiation); Cheetah; Computer Simulation; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CONVERGENCE; CRYSTALLOGRAPHY; Crystallography, X-Ray; CRYSTALS; CrystFEL; Data Interpretation, Statistical; DATA PROCESSING; DIFFRACTION; Electronic Data Processing; ELECTRONS; Free electron lasers; Indexing; Lasers; Macromolecular Substances - chemistry; Monte Carlo Method; Monte Carlo methods; REFLECTION; Research Papers; serial crystallography; SIMULATION; Software; serial crystallography; CrystFEL; Cheetah; data processing; free-electron lasers
• ISSN: 1399-0047; 0907-4449; 1399-0047
• DOI: 10.1107/S0907444913013620

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.