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Figure 3
DEN refinement starting from molecular-replacement solution. The best Rfree value for each parameter pair (γ, wDEN) among 20 repeats is shown; for each parameter pair we performed 20 repeats of the DEN-refinement protocol consisting of ten macrocycles of torsion-angle refinement and restrained individual B-factor refinement (for details, see text). The Rfree value is contoured using values calculated on a 6 × 6 grid (marked by small + signs) where the parameter γ is (0.0, 0.2, 0.4, 0.6, 0.8, 1.0) and wDEN is (0, 3, 10, 30, 100, 300); the results for wDEN = 0 (i.e. torsion-angle refinement without DEN restraints) are independent of γ and the same value was used for all grid points with wDEN = 0. The value of Rfree varies from 0.444 to 0.479. The contour plot shows two pronounced minima in the range 300 ≥ wDEN ≥ 100, with the absolute minimum at wDEN = 300, γ = 0.2.

Journal logoSTRUCTURAL
ISSN: 2059-7983
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