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Fast rigid‐body refinement for molecular‐replacement techniques
Author(s) -
Castellano E. E.,
Oliva G.,
Navaza J.
Publication year - 1992
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/s0021889891012773
Subject(s) - correctness , computation , rigid body , fourier transform , algorithm , computer science , fast fourier transform , mathematics , physics , mathematical analysis , classical mechanics
A method for the least‐squares rigid‐body refinement of a general electron density model is described. The present formulation is different from a previously reported one in the computation of the derivatives of the calculated Fourier coefficients, which are derived analytically here. This, together with a judicious choice of the Fourier transform search arrays, makes the procedure extremely fast and sufficiently accurate. Although originally designed simply to optimize the values of the positional parameters obtained by Patterson search techniques, the method proved to be extremely efficient as an aid for evaluation of the correctness of potential molecular‐replacement solutions.