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Treatment of intermolecular contacts in the restrained refinement program of Hendrickson & Konnert (1985)

Vincent, M. G. ; Priestle, J. P.

Copenhagen : International Union of Crystallography (IUCr)

Applied crystallography online 18 (1985), S. 185-188

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ISSN: 1600-5767

Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001

Topics: Geosciences , Physics

Notes: 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 α2 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1107/S0021889885010093

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