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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 ]
... a) method 1 and method 2, (b) SCALEPACK. Comparison of (c) method 2 versus method 1, and (d) SCALEPACK versus method ... work. References Bernal, R., Burch, A., Fane, B. & Rossmann, M. G. (1998). Unpublished results. Blessing, R. H. (1997). Outlier ... Cryst. 30, 65-70. Bolotovsky, R., Steller, I. & Rossmann, M. G. (1998). The use of partial reflections for scaling ...
Conclusions
International Tables for Crystallography (2012). Vol. F, Section 11.5.8, p. 301 [ doi:10.1107/97809553602060000834 ]
... best. References Bernal, R., Burch, A., Fane, B. & Rossmann, M. G. (1998). Unpublished results. Choi, H. K., Lee, S., Zhang, Y. P., McKinney, B. R., Wengler, G., Rossmann, M. G. & Kuhn, R. J. (1996). Structural analysis of Sindbis ...
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 ]
Estimating the quality of data scaling and averaging 11.5.6. Estimating the quality of data scaling and averaging A commonly used estimate of the quality of scaled and averaged Bragg reflection intensities is . Useful definitions of R factors are: The linear (R1), square (R2) and weighted () R factors can be subdivided ...
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 ]
Generalization of the procedure for averaging reflection intensities 11.5.5. Generalization of the procedure for averaging reflection intensities Once the scale factors of all frames are determined, they need to be applied to the reflection intensities and error estimates. The reflection intensities with the same reduced Miller indices can then be averaged. ...
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 ]
... in oscillation mode. Methods Enzymol. 276, 307-326. Rossmann, M. G. (1979). Processing oscillation diffraction data for very large unit ... profile fitting. J. Appl. Cryst. 12, 225-238. Rossmann, M. G., Leslie, A. G. W., Abdel-Meguid, S. S. & Tsukihara, T. (1979). ...
Introduction
International Tables for Crystallography (2012). Vol. F, Section 11.5.1, p. 296 [ doi:10.1107/97809553602060000834 ]
... negligibly small eigenvalues in the normal equations matrix. References Fox, G. C. & Holmes, K. C. (1966). An alternative method of solving the layer ...
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 ]
... positions of a reciprocal-lattice point, respectively. References Rossmann, M. G. (1979). Processing oscillation diffraction data for very large unit ... profile fitting. J. Appl. Cryst. 12, 225-238. Rossmann, M. G., Leslie, A. G. W., Abdel-Meguid, S. S. & Tsukihara, T. (1979). ...
International Tables for Crystallography (2012). Vol. F, ch. 11.5, pp. 296-303 [ doi:10.1107/97809553602060000834 ]
... a) method 1 and method 2, (b) SCALEPACK. Comparison of (c) method 2 versus method 1, and (d) SCALEPACK versus method ... work. References Bernal, R., Burch, A., Fane, B. & Rossmann, M. G. (1998). Unpublished results. Blessing, R. H. (1997). Outlier ... Cryst. 30, 65-70. Bolotovsky, R., Steller, I. & Rossmann, M. G. (1998). The use of partial reflections for scaling ...
Conclusions
International Tables for Crystallography (2012). Vol. F, Section 11.5.8, p. 301 [ doi:10.1107/97809553602060000834 ]
... best. References Bernal, R., Burch, A., Fane, B. & Rossmann, M. G. (1998). Unpublished results. Choi, H. K., Lee, S., Zhang, Y. P., McKinney, B. R., Wengler, G., Rossmann, M. G. & Kuhn, R. J. (1996). Structural analysis of Sindbis ...
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 ]
Estimating the quality of data scaling and averaging 11.5.6. Estimating the quality of data scaling and averaging A commonly used estimate of the quality of scaled and averaged Bragg reflection intensities is . Useful definitions of R factors are: The linear (R1), square (R2) and weighted () R factors can be subdivided ...
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 ]
Generalization of the procedure for averaging reflection intensities 11.5.5. Generalization of the procedure for averaging reflection intensities Once the scale factors of all frames are determined, they need to be applied to the reflection intensities and error estimates. The reflection intensities with the same reduced Miller indices can then be averaged. ...
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 ]
... in oscillation mode. Methods Enzymol. 276, 307-326. Rossmann, M. G. (1979). Processing oscillation diffraction data for very large unit ... profile fitting. J. Appl. Cryst. 12, 225-238. Rossmann, M. G., Leslie, A. G. W., Abdel-Meguid, S. S. & Tsukihara, T. (1979). ...
Introduction
International Tables for Crystallography (2012). Vol. F, Section 11.5.1, p. 296 [ doi:10.1107/97809553602060000834 ]
... negligibly small eigenvalues in the normal equations matrix. References Fox, G. C. & Holmes, K. C. (1966). An alternative method of solving the layer ...
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 ]
... positions of a reciprocal-lattice point, respectively. References Rossmann, M. G. (1979). Processing oscillation diffraction data for very large unit ... profile fitting. J. Appl. Cryst. 12, 225-238. Rossmann, M. G., Leslie, A. G. W., Abdel-Meguid, S. S. & Tsukihara, T. (1979). ...
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