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REFMAC5 for therefinement ofmacromolecularcrystal structures Garib N. MurshudovPavol SkubákAndrey A. Lebedev2011 год

REFMAC5 for the refinement of macromolecular crystal structures
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Аннотация: This paper describes various components of the macromolecular crystallographic refinement program REFMAC5, which is distributed as part of the CCP4 suite. REFMAC5 utilizes different likelihood functions depending on the diffraction data employed (amplitudes or intensities), the presence of twinning and the availability of SAD/SIRAS experimental diffraction data. To ensure chemical and structural integrity of the refined model, REFMAC5 offers several classes of restraints and choices of model parameterization. Reliable models at resolutions at least as low as 4 Å can be achieved thanks to low-resolution refinement tools such as secondary-structure restraints, restraints to known homologous structures, automatic global and local NCS restraints, `jelly-body' restraints and the use of novel long-range restraints on atomic displacement parameters (ADPs) based on the Kullback-Leibler divergence. REFMAC5 additionally offers TLS parameterization and, when high-resolution data are available, fast refinement of anisotropic ADPs. Refinement in the presence of twinning is performed in a fully automated fashion. REFMAC5 is a flexible and highly optimized refinement package that is ideally suited for refinement across the entire resolution spectrum encountered in macromolecular crystallography.
Год издания: 2011
Авторы: Garib N. Murshudov, Pavol Skubák, Andrey A. Lebedev, Neesh Pannu, Roberto A. Steiner, Robert A. Nicholls, Martyn Winn, Fei Long, Alexei A. Vagin
Издательство: Wiley
Источник: Acta Crystallographica Section D Biological Crystallography
Ключевые слова: Enzyme Structure and Function, Protein Structure and Dynamics, Mass Spectrometry Techniques and Applications
Другие ссылки: Acta Crystallographica Section D Biological Crystallography (PDF)
Acta Crystallographica Section D Biological Crystallography (HTML)
Europe PMC (PubMed Central) (PDF)
Europe PMC (PubMed Central) (HTML)
PubMed Central (HTML)
White Rose Research Online (University of Leeds, The University of Sheffield, University of York) (HTML)
PubMed (HTML)