Journal of Biomolecular NMR

, Volume 33, Issue 2, pp 123–134 | Cite as

Definition of a New Information-Based Per-Residue Quality Parameter

  • Sander B. Nabuurs
  • Elmar Krieger
  • Chris A. E. M. Spronk
  • Aart J. Nederveen
  • Gert Vriend
  • Geerten W. VuisterEmail author


For biomolecular NMR structures typically only a poor correspondence is observed between statistics derived from the experimental input data and structural quality indicators obtained from the structure ensembles. Here, we investigate the relationship between the amount of available NMR data and structure quality. By generating datasets with a predetermined information content and evaluating the quality of the resulting structure ensembles we show that there is, in contrast to previous findings, a linear relation between the information contained in experimental data and structural quality. From this relation, a new quality parameter is derived that provides direct insight, on a per-residue basis, into the extent to which structural quality is governed by the experimental input data.

Key words

molecular dynamics NMR protein structure structure validation structure refinement 


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Copyright information

© Springer 2005

Authors and Affiliations

  • Sander B. Nabuurs
    • 1
  • Elmar Krieger
    • 1
  • Chris A. E. M. Spronk
    • 1
  • Aart J. Nederveen
    • 2
  • Gert Vriend
    • 1
  • Geerten W. Vuister
    • 3
    Email author
  1. 1.Center for Molecular and Biomolecular Informatics, NCMLSRadboud University NijmegenNijmegenThe Netherlands
  2. 2.Department of NMR spectroscopyUniversity of UtrechtUtrechtThe Netherlands
  3. 3.Department of Biophysical Chemistry, IMMRadboud University NijmegenNijmegenThe Netherlands

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