title: 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.
authors.affiliation: Center for Free-Electron Laser Science, DESY, Notkestrasse 85, 22607 Hamburg, Germany. taw@physics.org
authors.forename: Thomas A
authors.initials: TA
authors.lastname: White
authors.forename: Anton
authors.initials: A
authors.lastname: Barty
authors.forename: Francesco
authors.initials: F
authors.lastname: Stellato
authors.forename: James M
authors.initials: JM
authors.lastname: Holton
authors.forename: Richard A
authors.initials: RA
authors.lastname: Kirian
authors.forename: Nadia A
authors.initials: NA
authors.lastname: Zatsepin
authors.forename: Henry N
authors.initials: HN
authors.lastname: Chapman
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D003627:Data Interpretation, Statistical; D001330:Electronic Data Processing; D004583:Electrons; D007834:Lasers; D046911:Macromolecular Substances / Q000737:chemistry*; D009010:Monte Carlo Method; D012984:Software
chemical_list: D046911:Macromolecular Substances
keywords: Cheetah; CrystFEL; data processing; free-electron lasers; serial crystallography