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


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.

SUBMITTER: Afonine PV 

PROVIDER: S-EPMC2712840 | biostudies-literature | 2009 Aug

REPOSITORIES: biostudies-literature

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

Afonine Pavel V PV   Grosse-Kunstleve Ralf W RW   Urzhumtsev Alexandre A   Adams Paul D PD  

Journal of applied crystallography 20090716 Pt 4


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 error  ...[more]

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