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Principles of monochromatic data collection
International Tables for Crystallography (2012). Vol. F, ch. 9.1, pp. 211-230 [ doi:10.1107/97809553602060000824 ]
... topic have been published (Carter & Sweet, 1997; Evans & Walsh, 2005; Dauter, 2005). 9.1.2. The components of a monochromatic X-ray ... A more recent review of the method is provided by Dauter (2005). Figure 9.1.6.1 | | The Ewald-sphere construction. A reciprocal ... Rotation method: geometrical completeness | | This topic has been reviewed by Dauter (2005). 9.1.7.1. Total rotation range for non-anomalous ...
Relation to biological chemistry
International Tables for Crystallography (2012). Vol. F, Section 18.4.7, pp. 495-496 [ doi:10.1107/97809553602060000858 ]
Relation to biological chemistry 18.4.7. Relation to biological chemistry A question arises as to what biological issues are addressed by analysis of macromolecular structures at atomic resolution. For any protein, the overall structure of its fold, and hence its homology with other proteins, can already be provided by analyses at low ...
Quality assessment of the model
International Tables for Crystallography (2012). Vol. F, Section 18.4.6, p. 495 [ doi:10.1107/97809553602060000858 ]
... J. Mol. Biol. 276, 417-436. Jaskolski, M., Gilski, M., Dauter, Z. & Wlodawer, A. (2007). Stereochemical restraints revisited: how accurate are ...
Deformation density
International Tables for Crystallography (2012). Vol. F, Section 18.4.5.8, pp. 494-495 [ doi:10.1107/97809553602060000858 ]
... Cryst. D54, 1306-1318. Lamzin, V. S., Morris, R. J., Dauter, Z., Wilson, K. S. & Teeter, M. M. (1999). Experimental observation ...
[more results from section 18.4.5 in 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 ...
[more results from section 18.4.4 in volume F]
Computer power
International Tables for Crystallography (2012). Vol. F, Section 18.4.3.6, p. 489 [ doi:10.1107/97809553602060000858 ]
Computer power 18.4.3.6. Computer power There are no longer any restrictions on the full-matrix refinement of small-molecule crystal structures. However, the large size of the matrix, which increases as , where N is the number of parameters, means that for macromolecules with thousands of independent atoms this approach is intractable ...
[more results from section 18.4.3 in volume F]
Anisotropic scaling
International Tables for Crystallography (2012). Vol. F, Section 18.4.2.2, p. 488 [ doi:10.1107/97809553602060000858 ]
Anisotropic scaling 18.4.2.2. Anisotropic scaling The intensity data from a crystal may display anisotropy, i.e., the intensity fall-off with resolution will vary with direction, and may be much higher along one crystal axis than along another. If the structure is to be refined with an isotropic atomic model (either because ...
[more results from section 18.4.2 in volume F]
A theoretical approach to `atomic resolution'
International Tables for Crystallography (2012). Vol. F, Section 18.4.1.3, p. 487 [ doi:10.1107/97809553602060000858 ]
A theoretical approach to `atomic resolution' 18.4.1.3. A theoretical approach to `atomic resolution' An alternative and stricter definition of atomic resolution comes from using a measure of the information content of the data. There are a variety of definitions of the information in the data about the postulated model (see, for ...
[more results from section 18.4.1 in volume F]
Refinement at atomic resolution
International Tables for Crystallography (2012). Vol. F, ch. 18.4, pp. 485-498 [ doi:10.1107/97809553602060000858 ]
... fixed Atom type 1 Fixed after identification Positional (x, y, z) 3 Variable, subject to restraints ADPs: isotropic 1 Variable beyond ... protein structures at atomic resolution with a full anisotropic model (Dauter, Lamzin & Wilson, 1997; Dauter, 2003). This work of course benefits tremendously from ...
Final remarks
International Tables for Crystallography (2012). Vol. F, Section 9.1.17, p. 229 [ doi:10.1107/97809553602060000824 ]
Final remarks 9.1.17. Final remarks Optimal strategies for data collection are dependent on a number of factors. The alternative data-collection facilities to which access is potentially available, how long it takes to gain access and the overall time allocated all place restraints on the planning of the experiment. In view ...
International Tables for Crystallography (2012). Vol. F, ch. 9.1, pp. 211-230 [ doi:10.1107/97809553602060000824 ]
... topic have been published (Carter & Sweet, 1997; Evans & Walsh, 2005; Dauter, 2005). 9.1.2. The components of a monochromatic X-ray ... A more recent review of the method is provided by Dauter (2005). Figure 9.1.6.1 | | The Ewald-sphere construction. A reciprocal ... Rotation method: geometrical completeness | | This topic has been reviewed by Dauter (2005). 9.1.7.1. Total rotation range for non-anomalous ...
Relation to biological chemistry
International Tables for Crystallography (2012). Vol. F, Section 18.4.7, pp. 495-496 [ doi:10.1107/97809553602060000858 ]
Relation to biological chemistry 18.4.7. Relation to biological chemistry A question arises as to what biological issues are addressed by analysis of macromolecular structures at atomic resolution. For any protein, the overall structure of its fold, and hence its homology with other proteins, can already be provided by analyses at low ...
Quality assessment of the model
International Tables for Crystallography (2012). Vol. F, Section 18.4.6, p. 495 [ doi:10.1107/97809553602060000858 ]
... J. Mol. Biol. 276, 417-436. Jaskolski, M., Gilski, M., Dauter, Z. & Wlodawer, A. (2007). Stereochemical restraints revisited: how accurate are ...
Deformation density
International Tables for Crystallography (2012). Vol. F, Section 18.4.5.8, pp. 494-495 [ doi:10.1107/97809553602060000858 ]
... Cryst. D54, 1306-1318. Lamzin, V. S., Morris, R. J., Dauter, Z., Wilson, K. S. & Teeter, M. M. (1999). Experimental observation ...
[more results from section 18.4.5 in 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 ...
[more results from section 18.4.4 in volume F]
Computer power
International Tables for Crystallography (2012). Vol. F, Section 18.4.3.6, p. 489 [ doi:10.1107/97809553602060000858 ]
Computer power 18.4.3.6. Computer power There are no longer any restrictions on the full-matrix refinement of small-molecule crystal structures. However, the large size of the matrix, which increases as , where N is the number of parameters, means that for macromolecules with thousands of independent atoms this approach is intractable ...
[more results from section 18.4.3 in volume F]
Anisotropic scaling
International Tables for Crystallography (2012). Vol. F, Section 18.4.2.2, p. 488 [ doi:10.1107/97809553602060000858 ]
Anisotropic scaling 18.4.2.2. Anisotropic scaling The intensity data from a crystal may display anisotropy, i.e., the intensity fall-off with resolution will vary with direction, and may be much higher along one crystal axis than along another. If the structure is to be refined with an isotropic atomic model (either because ...
[more results from section 18.4.2 in volume F]
A theoretical approach to `atomic resolution'
International Tables for Crystallography (2012). Vol. F, Section 18.4.1.3, p. 487 [ doi:10.1107/97809553602060000858 ]
A theoretical approach to `atomic resolution' 18.4.1.3. A theoretical approach to `atomic resolution' An alternative and stricter definition of atomic resolution comes from using a measure of the information content of the data. There are a variety of definitions of the information in the data about the postulated model (see, for ...
[more results from section 18.4.1 in volume F]
Refinement at atomic resolution
International Tables for Crystallography (2012). Vol. F, ch. 18.4, pp. 485-498 [ doi:10.1107/97809553602060000858 ]
... fixed Atom type 1 Fixed after identification Positional (x, y, z) 3 Variable, subject to restraints ADPs: isotropic 1 Variable beyond ... protein structures at atomic resolution with a full anisotropic model (Dauter, Lamzin & Wilson, 1997; Dauter, 2003). This work of course benefits tremendously from ...
Final remarks
International Tables for Crystallography (2012). Vol. F, Section 9.1.17, p. 229 [ doi:10.1107/97809553602060000824 ]
Final remarks 9.1.17. Final remarks Optimal strategies for data collection are dependent on a number of factors. The alternative data-collection facilities to which access is potentially available, how long it takes to gain access and the overall time allocated all place restraints on the planning of the experiment. In view ...
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