Premium
Automatic processing of rotation diffraction data from crystals of initially unknown symmetry and cell constants
Author(s) -
Kabsch W.
Publication year - 1993
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889893005588
Subject(s) - reciprocal lattice , homogeneous space , lattice (music) , graph , reciprocal , lattice constant , diffraction , search engine indexing , algorithm , mathematics , physics , crystallography , computer science , optics , chemistry , combinatorics , geometry , artificial intelligence , linguistics , philosophy , acoustics
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.