Crystallographic data processing for free-electron laser sources




The crystallographic analysis suite, CrystFEL, and the pre-processing program, Cheetah, are components of a processing pipeline for diffraction data acquired using 'serial crystallography' at a free-electron laser source.


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.



Figure 3 from White, et al., 2013. a) Geometrical model used for the calculation of spot partialities. b) Context of the diagram.


White TA, Barty A, Stellato F, Holton JM, Kirian RA, Zatsepin NA, Chapman HN. "Crystallographic data processing for free-electron laser sources." Acta Crystallogr. D: Biol. Crystallogr. 69(Pt 7):1231-40 (2013). PubMed ID: 23793149 | Search SBKB Publications portal | PMC Link


Thomas White, Email:

Center for Structures of Membrane Proteins


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Last edited:Tue 04 Mar 2014 - 5 years, 3 months ago