Chapter

Chapter 21.2 Assessing the quality of macromolecular structures

Crystallography of biological macromolecules

Second Online Edition (2012)

Part 21. Structure validation

  1. S. J. Wodak1,
  2. A. A. Vagin2,
  3. J. Richelle2,
  4. U. Das2,
  5. J. Pontius2,
  6. H. M. Berman3

Published Online: 14 APR 2012

DOI: 10.1107/97809553602060000880

International Tables for Crystallography

International Tables for Crystallography

How to Cite

Wodak, S. J., Vagin, A. A., Richelle, J., Das, U., Pontius, J. and Berman, H. M. 2012. Assessing the quality of macromolecular structures. International Tables for Crystallography. F:21:21.2:662–676.

Author Information

  1. 1

    Unité de Conformation de Macromolécules Biologiques, Université Libre de Bruxelles, avenue F. D. Roosevelt 50, CP160/16, B‐1050 Bruxelles, Belgium, and EMBL–EBI, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, England

  2. 2

    Unité de Conformation de Macromolécules Biologiques, Université Libre de Bruxelles, avenue F. D. Roosevelt 50, CP160/16, B‐1050 Bruxelles, Belgium

  3. 3

    Department of Chemistry, Rutgers University, 610 Taylor Road, Piscataway, NJ 08854–8087, USA

Publication History

  1. Published Online: 14 APR 2012

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Abstract

In this chapter, an overview is presented of the different types of validation procedures applied to proteins and nucleic acids. An approach to model validation based on atomic volumes embodied in the program PROVE is illustrated in some detail and the package SFCHECK, which combines a set of criteria for evaluating the quality of the experimental data and the agreement of the model with the data, is described.

Keywords:

  • SFCHECK;
  • atomic resolution;
  • coordinate errors;
  • environment profiles;
  • errors;
  • knowledge‐based interaction potentials;
  • scaling;
  • standard atomic volumes;
  • structure validation