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The use of partially recorded reflections for post refinement, scaling and averaging X-ray diffraction data
International Tables for Crystallography (2012). Vol. F, ch. 11.5, pp. 296-303 [ doi:10.1107/97809553602060000834 ]
... sphere have been given by Winkler et al. (1979) and Bolotovsky & Coppens (1997). Provided the reflection partiality, , is known, the ... and averaged Bragg reflection intensities is . Useful definitions of R factors are: The linear (R1), square (R2) and weighted () R factors can be subdivided into resolution ranges, intensity ranges, ...
Conclusions
International Tables for Crystallography (2012). Vol. F, Section 11.5.8, p. 301 [ doi:10.1107/97809553602060000834 ]
... for method 2 to perform at its best. References Bernal, R., Burch, A., Fane, B. & Rossmann, M. G. (1998). Unpublished ... Choi, H. K., Lee, S., Zhang, Y. P., McKinney, B. R., Wengler, G., Rossmann, M. G. & Kuhn, R. J. (1996). Structural analysis of Sindbis virus capsid ...
Anomalous dispersion
International Tables for Crystallography (2012). Vol. F, Section 11.5.7.6, pp. 300-301 [ doi:10.1107/97809553602060000834 ]
Anomalous dispersion 11.5.7.6. Anomalous dispersion The quality of anomalous-dispersion data can be assessed by calculation of the average scatter, expression (11.5.6.6). The ratios and should be larger than unity for significant anomalous data (Fig. 11.5.7.8). Note the much larger ratios for the scatter among measurements of for data ...
[more results from section 11.5.7 in volume F]
Estimating the quality of data scaling and averaging
International Tables for Crystallography (2012). Vol. F, Section 11.5.6, p. 298 [ doi:10.1107/97809553602060000834 ]
... and averaged Bragg reflection intensities is . Useful definitions of R factors are: The linear (R1), square (R2) and weighted () R factors can be subdivided into resolution ranges, intensity ranges, reflection ... the sums of partialities of contributing partial reflections . The R-factor variation depends on the properties of the detector ...
Generalization of the procedure for averaging reflection intensities
International Tables for Crystallography (2012). Vol. F, Section 11.5.5, p. 298 [ doi:10.1107/97809553602060000834 ]
... the mean intensities from different reflections are considered. References Blessing, R. H. (1997). Outlier treatment in data merging. J. Appl. ...
Restraints and constraints
International Tables for Crystallography (2012). Vol. F, Section 11.5.4, pp. 297-298 [ doi:10.1107/97809553602060000834 ]
Restraints and constraints 11.5.4. Restraints and constraints Scale factors will depend on the variation of the incident X-ray beam intensity, crystal absorption and radiation damage. Hence, in general, scale factors can be constrained to follow an analytical function or restrained to minimize variation between successive frames. The scale factors can ...
Selection of reflections useful for scaling
International Tables for Crystallography (2012). Vol. F, Section 11.5.3, p. 297 [ doi:10.1107/97809553602060000834 ]
Selection of reflections useful for scaling 11.5.3. Selection of reflections useful for scaling Both scaling methods 1 and 2 may take into account any reflection intensity observation, regardless of whether it is a partially or fully recorded reflection. However, there are significant differences between the selection of reflections in the two ...
Generalization of the Hamilton, Rollett and Sparks equations to take into account partial reflections
International Tables for Crystallography (2012). Vol. F, Section 11.5.2, pp. 296-297 [ doi:10.1107/97809553602060000834 ]
... sphere have been given by Winkler et al. (1979) and Bolotovsky & Coppens (1997). Provided the reflection partiality, , is known, the ... calculated independently from every frame spanned by reflection . References Bolotovsky, R. & Coppens, P. (1997). The [varphi] extent of the ...
Introduction
International Tables for Crystallography (2012). Vol. F, Section 11.5.1, p. 296 [ doi:10.1107/97809553602060000834 ]
... 20, 886-891. Hamilton, W. C., Rollett, J. S. & Sparks, R. A. (1965). On the relative scaling of X-ray ...
The use of partially recorded reflections for post refinement, scaling and averaging X-ray diffraction data
International Tables for Crystallography (2012). Vol. F, ch. 11.5, pp. 296-303 [ doi:10.1107/97809553602060000834 ]
The use of partially recorded reflections for post refinement, scaling and averaging X-ray diffraction data Previous methods used for placing diffraction data recorded on a set of image frames onto a common scale have depended on finding scale factors that minimize the difference between scaled, fully recorded reflections. However, frozen ...
International Tables for Crystallography (2012). Vol. F, ch. 11.5, pp. 296-303 [ doi:10.1107/97809553602060000834 ]
... sphere have been given by Winkler et al. (1979) and Bolotovsky & Coppens (1997). Provided the reflection partiality, , is known, the ... and averaged Bragg reflection intensities is . Useful definitions of R factors are: The linear (R1), square (R2) and weighted () R factors can be subdivided into resolution ranges, intensity ranges, ...
Conclusions
International Tables for Crystallography (2012). Vol. F, Section 11.5.8, p. 301 [ doi:10.1107/97809553602060000834 ]
... for method 2 to perform at its best. References Bernal, R., Burch, A., Fane, B. & Rossmann, M. G. (1998). Unpublished ... Choi, H. K., Lee, S., Zhang, Y. P., McKinney, B. R., Wengler, G., Rossmann, M. G. & Kuhn, R. J. (1996). Structural analysis of Sindbis virus capsid ...
Anomalous dispersion
International Tables for Crystallography (2012). Vol. F, Section 11.5.7.6, pp. 300-301 [ doi:10.1107/97809553602060000834 ]
Anomalous dispersion 11.5.7.6. Anomalous dispersion The quality of anomalous-dispersion data can be assessed by calculation of the average scatter, expression (11.5.6.6). The ratios and should be larger than unity for significant anomalous data (Fig. 11.5.7.8). Note the much larger ratios for the scatter among measurements of for data ...
[more results from section 11.5.7 in volume F]
Estimating the quality of data scaling and averaging
International Tables for Crystallography (2012). Vol. F, Section 11.5.6, p. 298 [ doi:10.1107/97809553602060000834 ]
... and averaged Bragg reflection intensities is . Useful definitions of R factors are: The linear (R1), square (R2) and weighted () R factors can be subdivided into resolution ranges, intensity ranges, reflection ... the sums of partialities of contributing partial reflections . The R-factor variation depends on the properties of the detector ...
Generalization of the procedure for averaging reflection intensities
International Tables for Crystallography (2012). Vol. F, Section 11.5.5, p. 298 [ doi:10.1107/97809553602060000834 ]
... the mean intensities from different reflections are considered. References Blessing, R. H. (1997). Outlier treatment in data merging. J. Appl. ...
Restraints and constraints
International Tables for Crystallography (2012). Vol. F, Section 11.5.4, pp. 297-298 [ doi:10.1107/97809553602060000834 ]
Restraints and constraints 11.5.4. Restraints and constraints Scale factors will depend on the variation of the incident X-ray beam intensity, crystal absorption and radiation damage. Hence, in general, scale factors can be constrained to follow an analytical function or restrained to minimize variation between successive frames. The scale factors can ...
Selection of reflections useful for scaling
International Tables for Crystallography (2012). Vol. F, Section 11.5.3, p. 297 [ doi:10.1107/97809553602060000834 ]
Selection of reflections useful for scaling 11.5.3. Selection of reflections useful for scaling Both scaling methods 1 and 2 may take into account any reflection intensity observation, regardless of whether it is a partially or fully recorded reflection. However, there are significant differences between the selection of reflections in the two ...
Generalization of the Hamilton, Rollett and Sparks equations to take into account partial reflections
International Tables for Crystallography (2012). Vol. F, Section 11.5.2, pp. 296-297 [ doi:10.1107/97809553602060000834 ]
... sphere have been given by Winkler et al. (1979) and Bolotovsky & Coppens (1997). Provided the reflection partiality, , is known, the ... calculated independently from every frame spanned by reflection . References Bolotovsky, R. & Coppens, P. (1997). The [varphi] extent of the ...
Introduction
International Tables for Crystallography (2012). Vol. F, Section 11.5.1, p. 296 [ doi:10.1107/97809553602060000834 ]
... 20, 886-891. Hamilton, W. C., Rollett, J. S. & Sparks, R. A. (1965). On the relative scaling of X-ray ...
The use of partially recorded reflections for post refinement, scaling and averaging X-ray diffraction data
International Tables for Crystallography (2012). Vol. F, ch. 11.5, pp. 296-303 [ doi:10.1107/97809553602060000834 ]
The use of partially recorded reflections for post refinement, scaling and averaging X-ray diffraction data Previous methods used for placing diffraction data recorded on a set of image frames onto a common scale have depended on finding scale factors that minimize the difference between scaled, fully recorded reflections. However, frozen ...
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