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Rapid automated molecular replacement by evolutionary search

Kissinger, Charles R., Gehlhaar, Daniel K., Fogel, David B.·1999·Acta Crystallographica Section D Biological Crystallography

Abstract

A new procedure for molecular replacement is presented in which an efficient six-dimensional search is carried out using an evolutionary optimization algorithm. In this procedure, a population of initially random molecular-replacement solutions is iteratively optimized with respect to the correlation coefficient between observed and calculated structure factors. The sensitivity and reliability of the method is enhanced by uniform sampling of the rotational-search space and the use of continuously variable rotational and translational parameters. The process is several orders of magnitude faster than a systematic six-dimensional search, and comparisons show that it can identify solutions using significantly less accurate or less complete search models than is possible with two existing molecular-replacement methods. A program incorporating the method, EPMR, allows the rapid and highly automated solution of molecular-replacement problems involving single or multiple molecules in the asymmetric unit. EPMR has been used to solve a number of difficult molecular-replacement problems.

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Authors
Kissinger, C. R., Gehlhaar, D. K., & Fogel, D. B.
Venue
Acta Crystallographica Section D Biological Crystallography
Published
1999-02-01
Volume
55
Issue
2
Pages
484-491
ISSN
0907-4449 (ISSN-L)
OpenAlex
W2036088572
Cited by
578
References
0
FWCI
30.02
Type
journal article
Language
en
Open access
closed

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