An introduction to data reduction: space-group determination, scaling and intensity statistics

Abstract

A summary of how to run the data-reduction programs in the CCP4 suite.

Abstract

This paper presents an overview of how to run the CCP4 programs for data reduction ( SCALA, POINTLESS and CTRUNCATE) through the CCP4 graphical interface ccp4 i and points out some issues that need to be considered, together with a few examples. It covers determination of the point-group symmetry of the diffraction data (the Laue group), which is required for the subsequent scaling step, examination of systematic absences, which in many cases will allow inference of the space group, putting multiple data sets on a common indexing system when there are alternatives, the scaling step itself, which produces a large set of data-quality indicators, estimation of | F| from intensity and finally examination of intensity statistics to detect crystal pathologies such as twinning. An appendix outlines the scoring schemes used by the program POINTLESS to assign probabilities to possible Laue and space groups.