Rapid automatic NCS identification using heavy-atom substructures
- Mail Stop M888, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)
A rapid algorithm for identifying NCS in heavy-atom sites is described. An important component of a fully automated system for structure solution and phase improvement through density modification is a capability for identification of non-crystallographic symmetry as early in the process as possible. Algorithms exist for finding NCS in heavy-atom sites, but currently require of the order of N{sup 5} comparisons to be made, where N is the number of sites to be examined, including crystallographically related locations. A method described here based on considering only sets of sites that have common interatomic distances reduces the computational time by several orders of magnitude. Additionally, searches for proper symmetry allow the identification of NCS in cases where only one heavy atom is present per NCS copy.
- OSTI ID:
- 22347962
- Journal Information:
- Acta Crystallographica. Section D: Biological Crystallography, Vol. 58, Issue Pt 12; Other Information: PMCID: PMC2745885; PMID: 12454504; PUBLISHER-ID: gr2270; OAI: oai:pubmedcentral.nih.gov:2745885; Copyright (c) Terwilliger 2002; This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0907-4449
- Country of Publication:
- Denmark
- Language:
- English
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