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Improved efficiency of protein structure calculations from NMR data using the program DIANA with redundant dihedral angle constraints

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Summary

A new strategy for NMR structure calculations of proteins with the variable target function method (Braun, W. and Go, N. (1985)J. Mol. Biol.,186, 611) is described, which makes use of redundant dihedral angle constraints (REDAC) derived from preliminary calculations of the complete structure. The REDAC approach reduces the computation time for obtaining a group of acceptable conformers with the program DIANA 5-100-fold, depending on the complexity of the protein structure, and retains good sampling of conformation space.

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Abbreviations

RMSD:

root-mean-square deviation

REDAC:

use of redundant dihedral angle constraints

HD:

mutantAntennapedia homeodomain with Cys39 replaced by Ser

BPTI:

basic pancreatic trypsin inhibitor

ADB:

activation domain from porcine procarboxypeptidase B

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Authors and Affiliations

  1. Eidgenössische Technische Hochschule-Hönggerberg, Institut für Molekularbiologie und Biophysik, CH-8093, Zürich, Switzerland

    Peter Güntert & Kurt Wüthrich

Authors
  1. Peter Güntert
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  2. Kurt Wüthrich
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Dedicated to the memory of Professor V.F. Bystrov

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Güntert, P., Wüthrich, K. Improved efficiency of protein structure calculations from NMR data using the program DIANA with redundant dihedral angle constraints. J Biomol NMR 1, 447–456 (1991). https://doi.org/10.1007/BF02192866

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  • DOI: https://doi.org/10.1007/BF02192866

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