title: REFMAC5 for the refinement of macromolecular crystal structures.
abstract: 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.
authors: Structural Biology Laboratory, Department of Chemistry, University of York, Heslington, York, England. garib@ysbl.york.ac.uk
authors: Garib N
authors: GN
authors: Murshudov
authors: Pavol
authors: P
authors: Skubák
authors: Andrey A
authors: AA
authors: Lebedev
authors: Navraj S
authors: NS
authors: Pannu
authors: Roberto A
authors: RA
authors: Steiner
authors: Robert A
authors: RA
authors: Nicholls
authors: Martyn D
authors: MD
authors: Winn
authors: Fei
authors: F
authors: Long
authors: Alexei A
authors: AA
authors: Vagin
mesh_terms: D016880:Anisotropy; D018360:Crystallography, X-Ray / Q000379:methods*; D016013:Likelihood Functions; D012984:Software