화학공학소재연구정보센터
Journal of the American Chemical Society, Vol.124, No.35, 10621-10626, 2002
Hydrogen bonding in high-resolution protein structures: A new method to assess NMR protein geometry
An analysis of backbone hydrogen bonds has been performed on nine high-resolution protein X-ray crystal structures. Backbone hydrogen-bond geometry is compared in the context of X-ray crystal structure resolution. A strong correlation between the hydrogen-bond distance, R-HO, and the hydrogen-bond angle, theta(NHO), is observed when the X-ray crystal structure resolution is <1.00 Angstrom. Ab initio calculations were performed to substantiate these results. The angle and distance limits found in our correlation for the backbone hydrogen-bond geometry can be used to evaluate the quality of protein structures and for further NMR structure refinement.