Figure 18.2.5.1

Brunger, A. T.; Adams, P. D.; Rice, L. M.

doi:10.1107/97809553602060000694

International
Tables for
Crystallography
Volume F
Crystallography of biological macromolecules
Edited by M. G. Rossmann and E. Arnold

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International Tables for Crystallography (2006). Vol. F. ch. 18.2, p. 379 | 1 | 2 |

Figure 18.2.5.1

A. T. Brunger,^a ^* P. D. Adams^b and L. M. Rice^c

^a The Howard Hughes Medical Institute, and Departments of Molecular and Cellular Physiology, Neurology and Neurological Sciences, and Stanford Synchrotron Radiation Laboratory, Stanford Universty, 1201 Welch Road, MSLS P210, Stanford, CA 94305-5489, USA,^bThe Howard Hughes Medical Institute and Department of Molecular Biophysics and Biochemistry, Yale University, New Haven, CT 06511, USA, and ^cDepartment of Molecular Biophysics and Biochemistry, Yale University, New Haven, CT 06511, USA
Correspondence e-mail: axel.brunger@stanford.edu

Figure 18.2.5.1

Simulated annealing produces better models than extensive conjugate-gradient minimization. Map correlation coefficients were computed before and after refinement against the native penicillopepsin diffraction data (Hsu et al., 1977) for the polyalanine model derived from Rhizopuspepsin (Suguna et al., 1987, PDB code 2APR). Correlation coefficients are between $[\sigma_{A}]$ -weighted maps calculated from each model and from the published penicillopepsin structure. The observed penicillopepsin diffraction data were in space group [C{2}] with cell dimensions [a = 97.37] , [b = 46.64] , [c = 65.47] Å and $[\beta = 115.4^{\circ}]$ . All refinements were carried out using diffraction data from the lowest-resolution limit of 22.0 Å up to 2.0 Å. The MLHL refinements used single isomorphous phases from a K₃UO₂F₅ derivative of the penicillopepsin crystal structure, which covered a resolution range of 22.0 Å to 2.8 Å. Simulated-annealing refinements were repeated five times with different initial velocities. The numerical averages of the map correlation coefficients for the five refinements are shown as hashed bars. The best map correlation coefficients from simulated annealing are shown as white bars.