Molecular replacement: the approach of the program REMO

A new program for molecular replacement, REMO, has been written. In the rotation step, the orientation of the model molecule is found by rotating the weighted reciprocal lattice of the protein with respect to the calculated transform of the model structure: the fitting is searched in the reciprocal...

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Published inJournal of applied crystallography Vol. 39; no. 2; pp. 185 - 193
Main Authors De Caro, Liberato, Caliandro, Rocco, Carrozzini, Benedetta, Cascarano, Giovanni Luca, Mazzone, Anna Maria, Siliqi, Dritan, Giacovazzo, Carmelo
Format Journal Article
LanguageEnglish
Published 5 Abbey Square, Chester, Cheshire CH1 2HU, England Blackwell Publishing Ltd 01.04.2006
Blackwell
Subjects
Analytical, structural and metabolic biochemistry
Biological and medical sciences
computer programs
Condensed matter: structure, mechanical and thermal properties
Crystalline state (including molecular motions in solids)
Exact sciences and technology
fast Fourier transform
Fundamental and applied biological sciences. Psychology
Miscellaneous
molecular replacement
Physics
Proteins
Structure of solids and liquids; crystallography
Theory of crystal structure, crystal symmetry; calculations and modeling
Proteins
Space groups
Fast Fourier transforms
Structure factors
Computer software
Macromolecules
Reciprocal lattice
Theoretical study
Organic compounds
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Summary:A new program for molecular replacement, REMO, has been written. In the rotation step, the orientation of the model molecule is found by rotating the weighted reciprocal lattice of the protein with respect to the calculated transform of the model structure: the fitting is searched in the reciprocal space. The space group of the model structure is assumed to be the symmorphic variant of the protein space group. The algebra necessary to optimize the correlation factor between protein and model structure‐factor moduli is described. The oriented model molecule is located by using the correlation function coupled with a translation function calculated by fast Fourier transforms. REMO has been successfully applied to a variety of test problems and extensively compared with other currently available molecular replacement programs.
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ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S0021889806000331