Format

Send to

Choose Destination
See comment in PubMed Commons below
J Magn Reson. 2000 Feb;142(2):393-6.

Direct refinement against proton-proton dipolar couplings in NMR structure determination of macromolecules.

Author information

1
Laboratory of Biophysical Chemistry, Building 3, National Heart, Lung, and Blood Institute, Bethesda, Maryland 20892-0320, USA.

Abstract

The computational tools necessary for making use of (1)H-(1)H dipolar couplings in macromolecular structure refinement are presented. Potentials are described for direct refinement against (1)H-(1)H dipolar couplings of known sign as well as of unknown sign. In addition, a multiple potential is developed for prochiral protons whose stereospecific assignments are unknown. The utility of direct (1)H-(1)H dipolar coupling refinement is illustrated using the small protein ubiquitin. It is shown that direct (1)H-(1)H dipolar coupling refinement leads to improvements in the precision, accuracy, and quality of the resulting structures.

PMID:
10648162
DOI:
10.1006/jmre.1999.1985
[Indexed for MEDLINE]
PubMed Commons home

PubMed Commons

0 comments
How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for Elsevier Science
    Loading ...
    Support Center