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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 ]
... were first used with nickel filters to give monochromatic Cu K[alpha] radiation. Current systems are equipped with either graphite monochromators ... Ewald construction (Fig. 9.1.6.1), which provides a visualization of Bragg's law. Monochromatic radiation is represented by a sphere of radius ... After a simple rearrangement, it takes the form of Bragg's law: . Therefore, when a reciprocal-lattice point with ...
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 ]
... by using anisotropic scaling during data reduction to the expected Wilson distribution of intensities, or by including a maximum of six ... J., Harris, G. W., Howlin, B., Khan, G. & Moss, D. S. (1989). RESTRAIN: restrained structure-factor least-squares refinement program ... 516. Murshudov, G. N., Davies, G. J., Isupov, M., Krzywda, S. & Dodson, E. J. (1998). The effect of overall ...
[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 ]
... effect of redundancy of different crystals of the same molecule(s) in different space groups is to reduce the limit of ... in Section 18.4.1.2. References O'Hagan, A. (1994). Kendal's Advanced Theory of Statistics; Bayesian Inference, Vol. 2B. Cambridge: Arnold ...
[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 ]
... at atomic resolution with a full anisotropic model (Dauter, Lamzin & Wilson, 1997; Dauter, 2003). This work of course benefits tremendously ... effect of redundancy of different crystals of the same molecule(s) in different space groups is to reduce the limit of ... which may shed light on the subtleties of the protein's chemistry not seen at lower resolution. However, this may ...
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 ...
Strategies for automated data acquisition
International Tables for Crystallography (2012). Vol. F, Section 9.1.16, p. 229 [ doi:10.1107/97809553602060000824 ]
... parameters. References Cipriani, F., Felisaz, F., Launer, L., Aksoy, J.-S., Caserotto, H., Cusack, S., Dallery, M., di-Chiaro, F., Guijarro, M., Huet, J., Larsen, S., Lentini, M., McCarthy, J., McSweeney, S., Ravelli, R., Renier, ...
Data quality over the whole resolution range
International Tables for Crystallography (2012). Vol. F, Section 9.1.15, pp. 228-229 [ doi:10.1107/97809553602060000824 ]
Data quality over the whole resolution range 9.1.15. Data quality over the whole resolution range It is not possible to judge data quality from a single global parameter, especially , not even from the overall ratio. Such a parameter may totally neglect problems such as the omission of all low-resolution terms ...
The importance of low-resolution data
International Tables for Crystallography (2012). Vol. F, Section 9.1.14, p. 228 [ doi:10.1107/97809553602060000824 ]
The importance of low-resolution data 9.1.14. The importance of low-resolution data The low-resolution terms define the overall shape of the object irradiated in the diffraction experiment. Omission of the low-resolution reflections, especially those with high amplitude, considerably degrades the contrast between the major features of the object ...
International Tables for Crystallography (2012). Vol. F, ch. 9.1, pp. 211-230 [ doi:10.1107/97809553602060000824 ]
... were first used with nickel filters to give monochromatic Cu K[alpha] radiation. Current systems are equipped with either graphite monochromators ... Ewald construction (Fig. 9.1.6.1), which provides a visualization of Bragg's law. Monochromatic radiation is represented by a sphere of radius ... After a simple rearrangement, it takes the form of Bragg's law: . Therefore, when a reciprocal-lattice point with ...
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 ]
... by using anisotropic scaling during data reduction to the expected Wilson distribution of intensities, or by including a maximum of six ... J., Harris, G. W., Howlin, B., Khan, G. & Moss, D. S. (1989). RESTRAIN: restrained structure-factor least-squares refinement program ... 516. Murshudov, G. N., Davies, G. J., Isupov, M., Krzywda, S. & Dodson, E. J. (1998). The effect of overall ...
[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 ]
... effect of redundancy of different crystals of the same molecule(s) in different space groups is to reduce the limit of ... in Section 18.4.1.2. References O'Hagan, A. (1994). Kendal's Advanced Theory of Statistics; Bayesian Inference, Vol. 2B. Cambridge: Arnold ...
[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 ]
... at atomic resolution with a full anisotropic model (Dauter, Lamzin & Wilson, 1997; Dauter, 2003). This work of course benefits tremendously ... effect of redundancy of different crystals of the same molecule(s) in different space groups is to reduce the limit of ... which may shed light on the subtleties of the protein's chemistry not seen at lower resolution. However, this may ...
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 ...
Strategies for automated data acquisition
International Tables for Crystallography (2012). Vol. F, Section 9.1.16, p. 229 [ doi:10.1107/97809553602060000824 ]
... parameters. References Cipriani, F., Felisaz, F., Launer, L., Aksoy, J.-S., Caserotto, H., Cusack, S., Dallery, M., di-Chiaro, F., Guijarro, M., Huet, J., Larsen, S., Lentini, M., McCarthy, J., McSweeney, S., Ravelli, R., Renier, ...
Data quality over the whole resolution range
International Tables for Crystallography (2012). Vol. F, Section 9.1.15, pp. 228-229 [ doi:10.1107/97809553602060000824 ]
Data quality over the whole resolution range 9.1.15. Data quality over the whole resolution range It is not possible to judge data quality from a single global parameter, especially , not even from the overall ratio. Such a parameter may totally neglect problems such as the omission of all low-resolution terms ...
The importance of low-resolution data
International Tables for Crystallography (2012). Vol. F, Section 9.1.14, p. 228 [ doi:10.1107/97809553602060000824 ]
The importance of low-resolution data 9.1.14. The importance of low-resolution data The low-resolution terms define the overall shape of the object irradiated in the diffraction experiment. Omission of the low-resolution reflections, especially those with high amplitude, considerably degrades the contrast between the major features of the object ...
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