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Figure 8
A Cβ deviation in the Amber results at 3.5 Å resolution, but not for either the original or the CDL/E&H results. (a) Leu253 in PDB entry 1xgo on a quite distorted helix, with many clashes and a Ramachandran outlier; the Leu rotamer is incorrect, as shown by the structure with PDB code 1xgs at 1.75 Å resolution. (b) CDL/E&H refinement fixes the clashes, but not the rotamer or Ramachandran outliers or the helix distortion. (c) Amber refinement fixes the clashes and the Ramachandran outlier, flags the incorrect Leu rotamer with a Cβd outlier and moves the helix conformation closer to ideal. (d) Leu253 in PDB entry 1xgs at 1.75 Å resolution, with a clearly correct rotamer on an ideal helix and no outliers besides one clash.

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ISSN: 2059-7983
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