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Results for DC.creator="G." AND DC.creator="N." AND DC.creator="Murshudov" in section 18.4.4 of volume F |
Validation of extra parameters during the refinement process
International Tables for Crystallography (2012). Vol. F, Section 18.4.4.4, p. 491 [ doi:10.1107/97809553602060000858 ]
Validation of extra parameters during the refinement process 18.4.4.4. Validation of extra parameters during the refinement process The introduction of additional parameters into the model always results in a reduction in the least-squares or maximum-likelihood residual - in crystallographic terms, the R factor. However, the statistical significance of this reduction ...
Partial occupancy
International Tables for Crystallography (2012). Vol. F, Section 18.4.4.3, pp. 490-491 [ doi:10.1107/97809553602060000858 ]
Partial occupancy 18.4.4.3. Partial occupancy It may be necessary to refine one additional parameter, the occupancy factor of an atomic site, for structures possessing regions that are spatially or temporally disordered, with some atoms lying in more than one discrete site. The sum of the occupancies for alternative individual sites of ...
Restraints on coordinates and ADPs
International Tables for Crystallography (2012). Vol. F, Section 18.4.4.2, p. 490 [ doi:10.1107/97809553602060000858 ]
... debate: ideal geometry functions. Acta Cryst. D64, 335-336. Sheldrick, G. M. (2008). A short history of SHELX. Acta Cryst. ... from published macromolecular structures. FEBS J. 275, 1-21. Box, G. E. P. & Tiao, G. C. (1973). Bayesian inference in statistical analysis. Reading, ...
Use of F (amplitudes) or F2 (intensities)
International Tables for Crystallography (2012). Vol. F, Section 18.4.4.1, pp. 489-490 [ doi:10.1107/97809553602060000858 ]
... Pannu & Read, 1996). Gaussian approximation to intensity-based likelihood (Murshudov et al., 1997) would avoid these difficulties, since a Gaussian ... maximum likelihood, this problem does not arise (Pannu & Read, 1996; Murshudov et al., 1997). Finally, while there may be some ... treatment of negative intensity observations. Acta Cryst. A34, 517-525. Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997) ...
Computational options and tactics
International Tables for Crystallography (2012). Vol. F, Section 18.4.4, pp. 489-491 [ doi:10.1107/97809553602060000858 ]
... Pannu & Read, 1996). Gaussian approximation to intensity-based likelihood (Murshudov et al., 1997) would avoid these difficulties, since a Gaussian ... maximum likelihood, this problem does not arise (Pannu & Read, 1996; Murshudov et al., 1997). Finally, while there may be some ... debate: ideal geometry functions. Acta Cryst. D64, 335-336. Sheldrick, G. M. (2008). A short history of SHELX. Acta ...
International Tables for Crystallography (2012). Vol. F, Section 18.4.4.4, p. 491 [ doi:10.1107/97809553602060000858 ]
Validation of extra parameters during the refinement process 18.4.4.4. Validation of extra parameters during the refinement process The introduction of additional parameters into the model always results in a reduction in the least-squares or maximum-likelihood residual - in crystallographic terms, the R factor. However, the statistical significance of this reduction ...
Partial occupancy
International Tables for Crystallography (2012). Vol. F, Section 18.4.4.3, pp. 490-491 [ doi:10.1107/97809553602060000858 ]
Partial occupancy 18.4.4.3. Partial occupancy It may be necessary to refine one additional parameter, the occupancy factor of an atomic site, for structures possessing regions that are spatially or temporally disordered, with some atoms lying in more than one discrete site. The sum of the occupancies for alternative individual sites of ...
Restraints on coordinates and ADPs
International Tables for Crystallography (2012). Vol. F, Section 18.4.4.2, p. 490 [ doi:10.1107/97809553602060000858 ]
... debate: ideal geometry functions. Acta Cryst. D64, 335-336. Sheldrick, G. M. (2008). A short history of SHELX. Acta Cryst. ... from published macromolecular structures. FEBS J. 275, 1-21. Box, G. E. P. & Tiao, G. C. (1973). Bayesian inference in statistical analysis. Reading, ...
Use of F (amplitudes) or F2 (intensities)
International Tables for Crystallography (2012). Vol. F, Section 18.4.4.1, pp. 489-490 [ doi:10.1107/97809553602060000858 ]
... Pannu & Read, 1996). Gaussian approximation to intensity-based likelihood (Murshudov et al., 1997) would avoid these difficulties, since a Gaussian ... maximum likelihood, this problem does not arise (Pannu & Read, 1996; Murshudov et al., 1997). Finally, while there may be some ... treatment of negative intensity observations. Acta Cryst. A34, 517-525. Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997) ...
Computational options and tactics
International Tables for Crystallography (2012). Vol. F, Section 18.4.4, pp. 489-491 [ doi:10.1107/97809553602060000858 ]
... Pannu & Read, 1996). Gaussian approximation to intensity-based likelihood (Murshudov et al., 1997) would avoid these difficulties, since a Gaussian ... maximum likelihood, this problem does not arise (Pannu & Read, 1996; Murshudov et al., 1997). Finally, while there may be some ... debate: ideal geometry functions. Acta Cryst. D64, 335-336. Sheldrick, G. M. (2008). A short history of SHELX. Acta ...
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