Direct refinement against proton-proton dipolar couplings in NMR structure determination of macromolecules |
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Authors: | Tjandra N Marquardt J Clore G M |
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Institution: | Laboratory of Biophysical Chemistry, Building 3, National Heart, Lung, and Blood Institute, Bethesda, Maryland 20892-0320, USA. |
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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. |
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