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TakeTwo : an indexing algorithm suited to still images with known crystal parameters

DOI: 10.1107/S2059798316010706 DOI Help

Authors: Helen Mary Ginn (Wellcome Trust Centre for Human Genetics; Diamond Light Source) , Philip Roedig (Deutsches Elektronen-Synchrotron) , Anling Kuo (University of Toronto) , Gwyndaf Evans (Diamond Light Source) , Nicholas K. Sauter (Lawrence Berkeley National Laboratory) , Oliver P. Ernst (University of Toronto) , Alke Meents (Deutsches Elektronen-Synchrotron) , Henrike Mueller-werkmeister , R. J. Dwayne Miller (Max-Planck-Institute for Structure and Dynamics of Matter; University of Hamburg; University of Toronto) , David Ian Stuart (Wellcome Trust Centre for Human Genetics; Diamond Light Source)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Acta Crystallographica Section D Structural Biology , VOL 72 , PAGES 956 - 965

State: Published (Approved)
Published: August 2016

Open Access Open Access

Abstract: The indexing methods currently used for serial femtosecond crystallography were originally developed for experiments in which crystals are rotated in the X-ray beam, providing significant three-dimensional information. On the other hand, shots from both X-ray free-electron lasers and serial synchrotron crystallo­graphy experiments are still images, in which the few three-dimensional data available arise only from the curvature of the Ewald sphere. Traditional synchrotron crystallography methods are thus less well suited to still image data processing. Here, a new indexing method is presented with the aim of maximizing information use from a still image given the known unit-cell dimensions and space group. Efficacy for cubic, hexagonal and orthorhombic space groups is shown, and for those showing some evidence of diffraction the indexing rate ranged from 90% (hexagonal space group) to 151% (cubic space group). Here, the indexing rate refers to the number of lattices indexed per image.

Journal Keywords: TakeTwo; data processing; serial crystallography; XFELs; X-ray free-electron lasers

Subject Areas: Information and Communication Technology

Facility: Linac Coherent Light Source (LCLS)