Paramagnetic constraints: An aid for quick solution structure determination of paramagnetic metalloproteins

Paramagnetism-based constraints for the solution structure determination of metal-containing proteins are introduced and analyzed theoretically to emphasize the amount of information that they contain. They are the relaxation rates, contact shifts, pseudocontact shifts, self-orientation residual dipolar couplings and, cross correlations between Curie relaxation and dipolar relaxation. Computational strategies are discussed and examples are provided to show the effective impact of such constraints in real life. (C) 2002 Wiley Periodicals, Inc.