title: The relation of the X-ray B-factor to protein dynamics: insights from recent dynamic solid-state NMR data.
abstract: In addressing the potential use of B-factors derived from X-ray scattering data of proteins for the understanding the (functional) dynamics of proteins, we present a comparison of B-factors of five different proteins (SH3 domain, Crh, GB1, ubiquitin and thioredoxin) with data from recent solid-state nuclear magnetic resonance experiments reflecting true (rotational) dynamics on well-defined timescales. Apart from trivial correlations involving mobile loop regions and chain termini, we find no significant correlation of B-factors with the dynamic data on any of the investigated timescales, concluding that there is no unique and general correlation of B-factors with the internal reorientational dynamics of proteins.
authors: Institut für Physik - NMR, Martin-Luther-Universität Halle-Wittenberg, Betty-Heimann-Str. 7, Halle, 06120, Germany. detlef.reichert@physik.uni-halle.de
authors: Detlef
authors: D
authors: Reichert
authors: Tatiana
authors: T
authors: Zinkevich
authors: Kay
authors: K
authors: Saalwächter
authors: Alexey
authors: A
authors: Krushelnitsky
mesh_terms: D001426:Bacterial Proteins / Q000737:chemistry; D003346:Corticotropin-Releasing Hormone / Q000737:chemistry; D018360:Crystallography, X-Ray; D003627:Data Interpretation, Statistical; D008958:Models, Molecular; D019906:Nuclear Magnetic Resonance, Biomolecular; D017433:Protein Structure, Secondary; D017434:Protein Structure, Tertiary; D013049:Spectrin / Q000737:chemistry; D013879:Thioredoxins / Q000737:chemistry; D025801:Ubiquitin / Q000737:chemistry
chemical_list: D001426:Bacterial Proteins; D025801:Ubiquitin; D013049:Spectrin; D013879:Thioredoxins; D003346:Corticotropin-Releasing Hormone