Chapter

Chapter 11.4 DENZO and SCALEPACK

Crystallography of biological macromolecules

First Online Edition (2006)

Part 11. Data processing

  1. Z. Otwinowski1,
  2. W. Minor2

Published Online: 1 JAN 2006

DOI: 10.1107/97809553602060000677

International Tables for Crystallography

International Tables for Crystallography

How to Cite

Otwinowski, Z. and Minor, W. 2006. DENZO and SCALEPACK. International Tables for Crystallography. F:11:11.4:226–235.

Author Information

  1. 1

    UT Southwestern Medical Center at Dallas, 5323 Harry Hines Boulevard, Dallas, TX 75390‐9038, USA

  2. 2

    Department of Molecular Physiology and Biological Physics, University of Virginia, 1300 Jefferson Park Avenue, Charlottesville, VA 22908, USA

Publication History

  1. Published Online: 1 JAN 2006

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Abstract

This chapter uses the HKL package coordinate system to describe data algorithms and analysis. Data analysis makes specific assumptions which the collected data must, or at least should, satisfy. The description of data analysis and algorithms given here makes frequent references to the assumptions about the data and offers guidelines on how to make the experiment fulfil these assumptions. Topics covered include: diffraction from a perfect crystal lattice; autoindexing; coordinate systems; experimental assumptions; prediction of the diffraction pattern; detector diagnostics; multiplicative corrections (scaling); global refinement or post refinement; and graphical command centres.

Keywords:

  • absolute configuration;
  • autoindexing;
  • coordinate systems;
  • coordinate systems in DENZO;
  • detector distortions;
  • diffraction‐pattern prediction;
  • diffraction physics;
  • flood‐field detector calibration;
  • indexing;
  • lattice pseudosymmetry in autoindexing;
  • lattice symmetry in autoindexing;
  • misindexing;
  • mosaicity;
  • post refinement;
  • scaling;
  • twinning