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Crystallographic data processing for free-electron laser sources

By Thomas A. White, Anton Barty, Francesco Stellato, James Holton1, Richard Kirian2, Nadia Zatsepin3, Henry Chapman2

1. University of California San Francisco 2. Center for Free-Electron Laser Science 3. Arizona State University

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Category

BioXFEL Publications

Published on

Type

journal-article

Author

Thomas A. White and Anton Barty and Francesco Stellato and James M. Holton and Richard A. Kirian and Nadia A. Zatsepin and Henry N. Chapman

Citation

White, T.A. et al., 2013. Crystallographic data processing for free-electron laser sources. Acta Crystallographica Section D Biological Crystallography, 69(7), pp.1231–1240. Available at: http://dx.doi.org/10.1107/s0907444913013620.

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 suiteCrystFELand the pre-processing programCheetah. 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.

DOI

http://dx.doi.org/10.1107/s0907444913013620