title: Direct refinement against proton-proton dipolar couplings in NMR structure determination of macromolecules.
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.
authors.affiliation: Laboratory of Biophysical Chemistry, Building 3, National Heart, Lung, and Blood Institute, Bethesda, Maryland 20892-0320, USA.
authors.forename: N
authors.initials: N
authors.lastname: Tjandra
authors.forename: J
authors.initials: J
authors.lastname: Marquardt
authors.forename: G M
authors.initials: GM
authors.lastname: Clore
mesh_terms: D046911:Macromolecular Substances; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D015394:Molecular Structure
chemical_list: D046911:Macromolecular Substances