Structure Determination from NMR — Application to Crambin

Abstract

In the last decade NMR spectroscopy has proven to be an invaluable tool for determining solution structures of medium sized macromolecules. Advances in magnet technology and electronic data processing led to the development of two-dimensional NMR methods, in which all signals are characterized by two resonance frequencies rather than one (Ernst et al., 1987). This made it possible to solve the resonance assignment problem (Wüthrich, 1986). Finally, calculational procedures were developed, or rather adapted, to generate molecular structures that are in agreement with the data derived from the NMR experiment. In our work we mostly use Distance Geometry (Havel et al., 1983; Havel and Wüthrich, 1984, 1985; Braun and Gō, 1985), Distance bounds Driven Dynamics (Kaptein et al., 1988; Scheek et al., 1989) and restrained Molecular Dynamics (van Gunsteren et al., 1983; Clore et al., 1985; Kaptein et al., 1985, 1988; Scheek et al., 1989). Other methods, such as the Ellipsoid Algorithm (Billeter et al., 1987) and Simulated Annealing (Nilges et al., 1988), which is similar to DDD, may be useful as well.