Journal of Applied Crystallography

Volume 32, Part 6 (December 1999)

research papers

J. Appl. Cryst. (1999). 32, 1084-1089 [ doi:10.1107/S002188989901064X ]

Combined Rietveld and stereochemical restraint refinement of a protein crystal structure

R. B. Von Dreele

Abstract: By combining high-resolution X-ray powder diffraction data and stereochemical restraints, Rietveld refinement of protein crystal structures has been shown to be feasible. A refinement of the 1261-atom protein metmyoglobin was achieved by combining 5338 stereochemical restraints with a 4648-step (d_min = 3.3 Å) powder diffraction pattern to give the residuals R_wp = 2.32%, R_p = 1.66%, R(F²) = 3.10%. The resulting tertiary structure of the protein is essentially identical to that obtained from previous single-crystal studies.