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Figure 5
Distribution of chiral volume deviations (absolute values) of anomeric centre atoms C1 in the PDB and in PDB-REDO. The optimal value for chiral volume is either −2.22 (for an α-linkage) or +2.22 (for a β-linkage); corrections of chirality are therefore expected to change the chiral volume by about 4.5. A clear improvement can be observed for the vast majority of cases (all points below the diagonal). Three distinct clusters are observed in the plot: cases with the correct hand in both the PDB and PDB-REDO (bottom left), cases with the wrong hand in the PDB but the correct hand in PDB-REDO (bottom right) and cases where the hand was incorrect in the PDB and the anomeric centre ended up flat in PDB-REDO (middle right).

ISSN: 2053-230X
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