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

Crystallography of biological macromolecules

First Online Edition (2006)

Part 11. Data processing

  1. W. Kabsch

Published Online: 1 JAN 2006

DOI: 10.1107/97809553602060000676

International Tables for Crystallography

International Tables for Crystallography

How to Cite

Kabsch, W. 2006. Integration, scaling, space‐group assignment and post refinement. International Tables for Crystallography. F:11:11.3:218–225.

Author Information

  1. Max‐Planck‐Institut für medizinische Forschung, Abteilung Biophysik, Jahnstrasse 29, 69120 Heidelberg, Germany

Publication History

  1. Published Online: 1 JAN 2006



The key steps in the processing of diffraction data from single crystals are described. The topics covered include: the modelling of the positions of all the reflections recorded in the images; the integration of diffraction intensities; data correction, scaling and post refinement; and space‐group assignment. The principles of the methods are described as they are employed by the program XDS (Section 25.2.9).


  • Bravais lattice;
  • background;
  • basis vectors;
  • data integration;
  • data processing;
  • diffraction‐pattern prediction;
  • indexing;
  • integration of diffraction data;
  • partiality;
  • post refinement;
  • profile fitting;
  • reflection centroid;
  • scaling;
  • space‐group assignment;
  • standard profiles