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Journal Articles Journal of Applied Crystallography Year : 2009

Automatic multiple-zone rigid-body refinement with a large convergence radius.

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Abstract

Rigid-body refinement is the constrained coordinate refinement of one or more groups of atoms that each move (rotate and translate) as a single body. The goal of this work was to establish an automatic procedure for rigid-body refinement which implements a practical compromise between runtime requirements and convergence radius. This has been achieved by analysis of a large number of trial refinements for 12 classes of random rigid-body displacements (that differ in magnitude of introduced errors), using both least-squares and maximum-likelihood target functions. The results of these tests led to a multiple-zone protocol. The final parameterization of this protocol was optimized empirically on the basis of a second large set of test refinements. This multiple-zone protocol is implemented as part of the phenix.refine program.

Dates and versions

inserm-00420403 , version 1 (28-09-2009)

Identifiers

Cite

Pavel V. Afonine, Ralf W. Grosse-Kunstleve, Alexandre Urzhumtsev, Paul D. Adams. Automatic multiple-zone rigid-body refinement with a large convergence radius.. Journal of Applied Crystallography, 2009, 42 (Pt 4), pp.607-615. ⟨10.1107/S0021889809023528⟩. ⟨inserm-00420403⟩
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