Molecular replacement with MOLREP
Vagin, A. and
Teplyakov, A.,
International Tables for Crystallography
(2012).
Vol. F,
ch. 13.5,
pp. 364-366
[ doi:10.1107/97809553602060000843 ]
% of the structures solved by MR.
MOLREP is an automated program for molecular replacement that utilizes a number of original approaches to rotational and translational search and data preparation. MOLREP was initially developed (
Vagin, 1989 ...
Distribution
Vagin, A. and
Teplyakov, A.,
International Tables for Crystallography
(2012).
Vol. F,
Section 13.5.9,
pp. 366-366
[ doi:10.1107/97809553602060000843 ]
The program, examples and documentation may be downloaded from the author's web site (http://www.ysbl.york.ac.uk/~alexei/molrep.html) or from the CCP4 web site. All inquiries about the program should be addressed to Alexei
Vagin (
[email protected] ...
Rotational search
Vagin, A. and
Teplyakov, A.,
International Tables for Crystallography
(2012).
Vol. F,
Section 13.5.5,
pp. 365-365
[ doi:10.1107/97809553602060000843 ]
Preparation of the X-ray data
Vagin, A. and
Teplyakov, A.,
International Tables for Crystallography
(2012).
Vol. F,
Section 13.5.4,
pp. 364-365
[ doi:10.1107/97809553602060000843 ]
Fitting the model into electron density
Vagin, A. and
Teplyakov, A.,
International Tables for Crystallography
(2012).
Vol. F,
Section 13.5.8,
pp. 366-366
[ doi:10.1107/97809553602060000843 ]
using the spherically averaged TF (
Vagin & Isupov, 2001). The locally spherically averaged experimental electron density is compared with that calculated from the model and all possible positions are tabulated.
(ii) For each selected position ...
Preparation of the search model
Vagin, A. and
Teplyakov, A.,
International Tables for Crystallography
(2012).
Vol. F,
Section 13.5.3,
pp. 364-364
[ doi:10.1107/97809553602060000843 ]
on this alignment, certain atoms in the side chains and entire residues in the deletion regions are removed from the search model.
References
Lebedev, A. A.,
Vagin, A. A. & Murshudov, G. N. (2008). Model preparation in MOLREP and examples ...
Positional search
Vagin, A. and
Teplyakov, A.,
International Tables for Crystallography
(2012).
Vol. F,
Section 13.5.6,
pp. 365-365
[ doi:10.1107/97809553602060000843 ]
replacement with MOLREP
The full-symmetry TF (
Vagin, 1989) originates from the T2 function of Crowther & Blow (1967) corrected by Harada et al. (1981). It simultaneously uses all symmetry operators, resulting in a single ...
Program operation
Vagin, A. and
Teplyakov, A.,
International Tables for Crystallography
(2012).
Vol. F,
Section 13.5.2,
pp. 364-364
[ doi:10.1107/97809553602060000843 ]
Introduction
Vagin, A. and
Teplyakov, A.,
International Tables for Crystallography
(2012).
Vol. F,
Section 13.5.1,
pp. 364-364
[ doi:10.1107/97809553602060000843 ]
% of the structures solved by MR.
MOLREP is an automated program for molecular replacement that utilizes a number of original approaches to rotational and translational search and data preparation. MOLREP was initially developed (
Vagin, 1989) as a fast ...
Multi-copy search
Vagin, A. and
Teplyakov, A.,
International Tables for Crystallography
(2012).
Vol. F,
Section 13.5.7,
pp. 365-366
[ doi:10.1107/97809553602060000843 ]
replacement with MOLREP
The MR method has been extended to a simultaneous search for multiple copies of the macromolecule in the unit cell (
Vagin & Teplyakov, 2000). The central point of this approach is the construction of a dimer ...
