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Direct Refinement against Proton–Proton Dipolar Couplings in NMR Structure Determination of Macromolecules

✍ Scribed by Nico Tjandra; John Marquardt; G.Marius Clore

Publisher: Elsevier Science
Year: 2000
Tongue: English
Weight: 65 KB
Volume: 142
Category: Article
ISSN: 1090-7807
DOI: 10.1006/jmre.1999.1985

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✦ Synopsis

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.

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