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Figure 4
Box-and-whisker plots of Rfree extracted from the PDB header and for the fully optimized PDB_REDO models in 0.2 Å resolution bins; the size of each bin is given in the bar chart. The data are divided into two subsets: models for which the initial re-refinement was successful (10 662 models; left) and models for which it failed (1338 models; right). In the case of successful re-refinement Rfree improves over the entire resolution range. The five marked outliers were tested with a new version of PDB_REDO: PDB entry 1ocw (James et al., 2003BB21) was removed from PDB_REDO because Rhead could not be reproduced, 2ac3 (Jauch et al., 2005BB22) and 1u74 (Kang et al., 2004BB31) were no longer outliers and 2cvf (Akiba et al., 2005BB2) and 2bx5 (James et al., 2007BB20) could no longer be re-refined successfully and will be investigated further. If the initial re-refinement fails, Rfree typically increases with many severe outliers.

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ISSN: 2059-7983
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