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Title
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Towards automated crystallographic structure refinement with phenix.refine.
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Authors
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P.V.Afonine,
R.W.Grosse-Kunstleve,
N.Echols,
J.J.Headd,
N.W.Moriarty,
M.Mustyakimov,
T.C.Terwilliger,
A.Urzhumtsev,
P.H.Zwart,
P.D.Adams.
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Ref.
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Acta Crystallogr D Biol Crystallogr, 2012,
68,
352-367.
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PubMed id
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Abstract
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phenix.refine is a program within the PHENIX package that supports
crystallographic structure refinement against experimental data with a wide
range of upper resolution limits using a large repertoire of model
parameterizations. It has several automation features and is also highly
flexible. Several hundred parameters enable extensive customizations for complex
use cases. Multiple user-defined refinement strategies can be applied to
specific parts of the model in a single refinement run. An intuitive graphical
user interface is available to guide novice users and to assist advanced users
in managing refinement projects. X-ray or neutron diffraction data can be used
separately or jointly in refinement. phenix.refine is tightly integrated into
the PHENIX suite, where it serves as a critical component in automated model
building, final structure refinement, structure validation and deposition to the
wwPDB. This paper presents an overview of the major phenix.refine features, with
extensive literature references for readers interested in more detailed
discussions of the methods.
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