Automatic processing of rotation diffraction data from crystals of initially 
unknown symmetry and cell constants

Kabsch, Wolfgang

doi:10.1107/S0021889893005588

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Automatic processing of rotation diffraction data from crystals of initially unknown symmetry and cell constants

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Kabsch, Wolfgang
Emeritus Group Biophysics, Max Planck Institute for Medical Research, Max Planck Society;
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

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https://dx.doi.org/10.1107/S0021889893005588
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Citation

Kabsch, W. (1993). Automatic processing of rotation diffraction data from crystals of initially unknown symmetry and cell constants. Journal of Applied Crystallography, 26, 795-800. doi:10.1107/S0021889893005588.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0019-A9ED-1

Abstract

An algorithm has been developed for the automatic interpretation of a given set of observed reciprocal-lattice points. It extracts a reduced cell and assigns indices to each reflection by a graph-theoretical implementation of the local indexing method. All possible symmetries of the observed lattice compatible with the metric of the reduced cell are recognized and reported, together with the unit-cell constants and the linear index transformation relating the conventional to the reduced cell. This algorithm has been incorporated into the program XDS [Kabsch (1988). J. Appl. Cryst. 21, 916-924], which is now able to process single-crystal area-detector data without prior knowledge of the symmetry and the unit-cell constants.