Journal of Biomolecular NMR

, Volume 8, Issue 4, pp 477–486

AQUA and PROCHECK-NMR: Programs for checking the quality of protein structures solved by NMR

  • Roman A. Laskowski
  • J. Antoon C. Rullmann
  • Malcolm W. MacArthur
  • Robert Kaptein
  • Janet M. Thornton
Research Papers

DOI: 10.1007/BF00228148

Cite this article as:
Laskowski, R.A., Rullmann, J.A.C., MacArthur, M.W. et al. J Biomol NMR (1996) 8: 477. doi:10.1007/BF00228148

Summary

The AQUA and PROCHECK-NMR programs provide a means of validating the geometry and restraint violations of an ensemble of protein structures solved by solution NMR. The outputs include a detailed breakdown of the restraint violations, a number of plots in PostScript format and summary statistics. These various analyses indicate both the degree of agreement of the model structures with the experimental data, and the quality of their geometrical properties. They are intended to be of use both to support ongoing NMR structure determination and in the validation of the final results.

Keywords

Computer softwareStructure validationRestraint analysisProtein geometry

Copyright information

© ESCOM Science Publishers B.V 1996

Authors and Affiliations

  • Roman A. Laskowski
    • 1
  • J. Antoon C. Rullmann
    • 2
  • Malcolm W. MacArthur
    • 1
  • Robert Kaptein
    • 2
  • Janet M. Thornton
    • 1
  1. 1.Biomolecular Structure and Modelling Unit, Department of Biochemistry and Molecular BiologyUniversity College LondonLondonU.K.
  2. 2.Department of NMR Spectroscopy, Bijvoet Center for Biomolecular ResearchUtrecht UniversityUtrechtThe Netherlands