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Treatment of intermolecular contacts in the restrained refinement program of Hendrickson & Konnert
Author(s) -
Vincent M. G.,
Priestle J. P.
Publication year - 1985
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/s0021889885010093
Subject(s) - crystallography , intermolecular force , reciprocal lattice , molecule , diamond , hydrogen bond , chemistry , physics , diffraction , quantum mechanics , organic chemistry
The restrained reciprocal‐space least‐squares refinement program of Hendrickson & Konnert [ Computing in Crystallography , edited by R. Diamond, S. Ramaseshan & K. Venkatesan, pp. 13.01–13.25. (1980). Bangalore: Indian Academy of Sciences] has been modified to include non‐bonded and/or hydrogen‐bonded contacts between molecules related by symmetry operations and/or unit‐cell translations. The modified program has been tested on an inhibited form of aspartate aminotransferase, which is an α 2 dimeric enzyme with a crystallographic twofold axis relating the subunits. A number of heretofore unseen close contacts between atoms of separate subunits were located and correctly dealt with by the modified program.