Multiangular method for analysing molecular geometry from nuclear Overhauser effect results

A multiangular method, as an extension of a triangular method, has been developed in order to analyse the local conformation of a molecule in an atomic resolution from nuclear Overhauser effect results. When there is a rigid part in the molecule, and the nuclear Overhauser effect signals are observed between several spins attributed to the rigid part of the molecule and the target spin to be analysed, the geometrical probability density of the target spin can be found by the multiangulation method, using distances between spin pairs. The spin density is illustrated by a set of isograms similar to electron density maps from X-ray crystallographic analyses. The molecular model building is performed based upon the isograms. An application to the conformation analysis of transferred nuclear magnetic resonance results of NAD⁺, which binds to lactose dehydrogenace from Thermus caldophilus GK24, is described.