Acta Crystallographica Section D Biological Crystallography· 2012
Towards automated crystallographic structure refinement with <i>phenix.refine</i>
- 5,756citations
- 2012year
Short summary
The phenix.refine program offers extensive automation and customization for crystallographic structure refinement, integrating with the broader PHENIX suite for model building, validation, and deposition.
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Key points
- Supports a wide range of resolution limits and model parameterizations.
- Offers hundreds of parameters for extensive customization and user-defined strategies.
- Features an intuitive graphical user interface for novice and advanced users.
- Integrates X-ray or neutron diffraction data, separately or jointly.
- Serves as a critical component in automated model building, refinement, validation, and deposition within the PHENIX suite.
AI-generated from the title and abstract; the full text is not read.
Abstract
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.
The authors' abstract, as published at the source. Acta Crystallographica Section D Biological Crystallography, 2012 · DOI ↗
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Field: Materials Chemistry
Materials ChemistryMaterials Science