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Concepts and tools for NMR restraint analysis and validation

  1. Sander B. Nabuurs1,
  2. Chris A.E.M. Spronk1,
  3. Gert Vriend1,
  4. Geerten W. Vuister2,*

Article first published online: 30 JUN 2004

DOI: 10.1002/cmr.a.20016

Issue

Concepts in Magnetic Resonance Part A

Concepts in Magnetic Resonance Part A

Volume 22A, Issue 2, pages 90–105, July 2004

Additional Information

How to Cite

Nabuurs, S. B., Spronk, C. A.E.M., Vriend, G. and Vuister, G. W. (2004), Concepts and tools for NMR restraint analysis and validation. Concepts Magn. Reson., 22A: 90–105. doi: 10.1002/cmr.a.20016

Author Information

  1. 1

    Center for Molecular and Biomolecular Informatics, University of Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands

  2. 2

    Department of Biophysical Chemistry, University of Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands

*Department of Biophysical Chemistry, University of Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands

Publication History

  1. Issue published online: 30 JUN 2004
  2. Article first published online: 30 JUN 2004
  3. Manuscript Revised: 13 APR 2004
  4. Manuscript Accepted: 13 APR 2004
  5. Manuscript Received: 2 MAR 2004

Funded by

  • Netherlands Foundation for Chemical Research (NWO/CW)
  • European community (5th Framework program NMRQUAL). Grant Number: QLG2-CT-2000-01313

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Keywords:

  • structure validation;
  • experimental restraints;
  • restraint validation;
  • structure refinement

Abstract

The quality of NMR-derived biomolecular structure models can be assessed by validation on the level of structural characteristics as well as the NMR data used to derive the structure models. Here, an overview is given of the common methods to validate experimental NMR data. These methods provide measures of quality and goodness of fit of the structure to the data. A detailed discussion is given of newly developed methods to assess the information contained in experimental NMR restraints, which provide powerful tools for validation and error analysis in NMR structure determination. © 2004 Wiley Periodicals, Inc. Concepts Magn Reson Part A 22A: 90–105, 2004.

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