Symbols and parameters
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.3,
pp. 513-513
[ doi:10.1107/97809553602060000860 ]
Introduction
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.1,
pp. 512-512
[ doi:10.1107/97809553602060000860 ]
References
Brünger, A. T., Adams, P. D., Clore, G. M., DeLano, W. L., Gros, P., Grosse-Kunstleve, R. W., Jiang, J.-S., Kuszewski, J., Nilges, M., Pannu, N. S.,
Read,
R.
J., Rice, L. M., Simonson, T. & Warren, G. L. (1998 ...
Modules and procedures
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.6,
pp. 515-516
[ doi:10.1107/97809553602060000860 ]
Task files
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.7,
pp. 516-516
[ doi:10.1107/97809553602060000860 ]
The CNS language
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.2,
pp. 512-513
[ doi:10.1107/97809553602060000860 ]
are changed, e.g. during expansion of the diffraction data to space group P 1.
References
Adams, P. D., Pannu, N. S.,
Read,
R.
J. & Brünger, A. T. (1997). Cross-validated maximum likelihood enhances crystallographic ...
HTML interface
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.8,
pp. 516-517
[ doi:10.1107/97809553602060000860 ]
Conclusions
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.10,
pp. 517-517
[ doi:10.1107/97809553602060000860 ]
Statistical functions
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.4,
pp. 513-514
[ doi:10.1107/97809553602060000860 ]
in the test set and 0 otherwise. `sum' is a binwise operation on all reflections with the same partitioning used for the test set.
References
Read,
R.
J. (1986). Improved Fourier coefficients for maps using phases from ...
Symbolic target function
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.5,
pp. 514-515
[ doi:10.1107/97809553602060000860 ]
Warrington: Daresbury Laboratory. Google Scholar
Pannu, N. S., Murshudov, G. N., Dodson, E. J. &
Read,
R.
J. (1998). Incorporation of prior phase information strengthens maximum-likelihood structure refinement. Acta Cryst. D 54, 1285 ...
Example: combined maximum-likelihood and simulated-annealing refinement
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.9,
pp. 517-517
[ doi:10.1107/97809553602060000860 ]
for the crystallographic energy term are carried out after initial energy minimization, and also after molecular-dynamics simulated annealing.
References
Adams, P. D., Pannu, N. S.,
Read,
R.
J. & Brünger, A. T. (1997). Cross-validated ...
