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. Author manuscript; available in PMC: 2011 Apr 1.
Published in final edited form as: Bioorg Chem. 2009 Nov 29;38(2):62–73. doi: 10.1016/j.bioorg.2009.11.004

Table 1.

Crystallographic Data and Refinement Statistics

X-Ray Source APS SER-CAT 22ID
PDB ID 3HVM
Wavelength (Å) 1.00000
Space group P3221
Unit cell dimensions: a (Å) 52.08
c (Å) 246.40
Resolution Range (Å) (highest shell) 50.0-2.10 (2.18-2.10)
Mosaicity (degree) 0.47
Completeness (%),(highest shell) 76.0(59.8)
Total linear R-merge 0.043
Reflections Observed 65011
I over average sigma(I) 16.5
Redundancy, (highest shell) 3.6 (3.2)
Rmsd bonds (Å) 0.016
Rmsd angles (°) 1.73
Ramachandran Statistics
 Residues in most favored regions (%) 265 (88.6)
 Residues in additionally allowed regions (%) 32 (10.7)
 Residues in generaously allowed regions (%) 1 (0.3)
 Residues in disallowed regions (%) 1 (0.3)
R Refmac5 0.200
Rfree Refmac5 0.259