Chapter

Chapter 11.3 Integration, scaling, space-group assignment and post refinement

Crystallography of biological macromolecules

Second Online Edition (2012)

Part 11. Data processing

  1. W. Kabsch

Published Online: 14 APR 2012

DOI: 10.1107/97809553602060000832

International Tables for Crystallography

International Tables for Crystallography

How to Cite

Kabsch, W. 2012. Integration, scaling, space-group assignment and post refinement. International Tables for Crystallography. F:11:11.3:272–281.

Author Information

  1. Max-Planck-Institut für Medizinische Forschung, Abteilung Biophysik, Jahnstrasse 29, 69120 Heidelberg, Germany

Publication History

  1. Published Online: 14 APR 2012

Abstract

Important steps in the processing of rotation data are described that are common to most software packages. These programs differ in the details and in the methods implemented to carry out the tasks. Here, the working principles underlying the data-reduction package XDS are explained, including the new features of automatic determination of spot size and reflecting range, recognition and assignment of crystal sym­metry, and a highly efficient algorithm for the determination of correction/scaling factors.

Keywords:

  • XDS;
  • integration;
  • scaling;
  • space-group assignment;
  • post-refinement