Journal
JOURNAL OF APPLIED CRYSTALLOGRAPHY
Volume 42, Issue -, Pages 607-615Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S0021889809023528
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Funding
- US Department of Energy [DE-AC03-76SF00098]
- NIH/NIGMS [1P01GM063210]
- Pole 'Intelligence Logicielle', Nancy
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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.
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