Chapter 11.5 The use of partially recorded reflections for post refinement, scaling and averaging X‐ray diffraction data
Crystallography of biological macromolecules
Second Online Edition (2012)
Part 11. Data processing
Published Online: 14 APR 2012
© International Union of Crystallography 2006
International Tables for Crystallography
How to Cite
van Beek, C. G., Bolotovsky, R. and Rossmann, M. G. 2012. The use of partially recorded reflections for post refinement, scaling and averaging X‐ray diffraction data. International Tables for Crystallography. F:11:11.5:296–303.
- Published Online: 14 APR 2012
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 crystals usually have mosaic spreads comparable to the oscillation angle, resulting in only very few, if any, fully recorded reflections on any one frame. Two methods are presented for solving this problem. The first depends on summing the components of a reflection on neighbouring frames; the second depends on calculating the degree of partiality (described in the Appendix) of each partial reflection. Problems of reflection selection for scaling and the use of post refinement for accurate determination of unit‐cell parameters and crystal setting angles are discussed.
- Hamilton, Rollett and Sparks method;
- anisotropic mosaicity;
- anomalous scattering;
- averaging of reflection intensities;
- partiality model;