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

Journal Article · · Journal of Applied Crystallography
 [1];  [2];  [3];  [4]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); DOE/OSTI
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  3. National Centre for Scientific Research (CNRS), Illkirch (France). INSERM-UdS. IGBMC; Universite Henri Poincare, Nancy (France). Faculte de Sciences et des Technologies. Departement de Physique
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States). Dept. of Bioengineering
+ Show Author Affiliations

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.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division
Grant/Contract Number:
AC03-76SF00098
OSTI ID:
1625643
Journal Information:
Journal of Applied Crystallography, Journal Name: Journal of Applied Crystallography Journal Issue: 4 Vol. 42; ISSN 0021-8898; ISSN JACGAR
Publisher:
International Union of CrystallographyCopyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
Chemistry
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