Hi everybody, Has anybody looked at possible correlation of B factors, derived from crystal structures of proteins, with relaxation parameters measured by NMR on the same type of crystals (solid-state NMR of crystals). The NMR parameters concerned are Rh1 and Rho1, which are a measure of mobility on the time-scale of picoseconds to milliseconds. Is it sensible to expect a general correlation of these parameters with the crystallographic B factor? B factors include a range of effects including static disorder, mobility, and crystalline heterogeneity, whereas the relaxation parameters is a measure of the molecular motion. Does it make sense to compare the same protein structure from different crystal forms, determined at different resolutions (and thus necessarily different B factors), and try to directly correlate with corresponding measurements of NMR relaxation parameters?
Regards, Florian
