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Figure 10
Handling of LeuB88 in the refinement of PDB entry 1jbb (2.0 A resolution). (a) Following ten macro-cycles of phenix.refine, LeuB88 refines to an incorrect tp rotamer (no NCS restraints, shown in green) or an outlier (torsion NCS restraints, shown in pink). Simple rotation to a correct mt rotamer (purple) does not improve the density fit sufficiently for acceptance by the rotamer correction routine. (b) Correct placement of the mt rotamer (blue) following `autofit best rotamer' using Coot (Emsley et al., 2010BB11). (c) Following five additional macro-cycles of phenix.refine using torsion NCS restraints, the correct mt rotamer remains and the positive mFoDFc density peak is eliminated. 2mFoDFc maps (gray mesh) are contoured at 1.2σ. mFoDFc maps (green peak) are contoured at 3.5σ. Images were generated using KiNG (Chen et al., 2009BB8).

Journal logoSTRUCTURAL
BIOLOGY
ISSN: 2059-7983
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