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. Author manuscript; available in PMC: 2009 Mar 7.
Published in final edited form as: J Mol Biol. 2008 Jan 5;376(5):1360–1376. doi: 10.1016/j.jmb.2007.12.063

Table 2.

X-ray Structure Refinement Statistics

WT apo S52A ethanol S52A butanol T57S ethanol T57A ethanol T57A butanol
Resolution (Å) 15.0 −1.9 30.0−1.9 30.0−2.0 33.0−2.0 40.0−2.0 40.0−2.0
Rfree (%) 25.5 23.0 22.4 25.8 23.5 22.9
Rcryst (%) 18.7 19.6 16.3 21.2 19.3 18.6
Number of Atoms 2236 2,289 2,353 2,226 2,201 2,212
    Protein 2021 2,097 2,067 2,093 2,018 2,053
    Ligand - 6 10 6 - -
    Water 207 179 278 113 179 222
    PEG - - - 21 28 25
    Acetate 8 20 20 16 4 12
Avg. B Factor (Å2) 33.8 29.4 21.7 39.0 28.7 20.1
    Protein 33.6 28.5 20.3 41.7 28.7 19.6
    Ligand - 42.7(EtOH) 36.6(BuOH) 53.8(EtOH) 53.8(PEG) 39.2(PEG)
RMSD
  Bond Angle (°) 1.56 1.09 1.05 1.38 1.13 1.17
  Bond Length (Å) 0.02 0.01 0.01 0.01 0.01 0.01
Ramachandran
Most Favored (%) 95 98.5 95 95 95 95
Allowed (%) 100 100 100 100 100 100
Coordinate Error
    Luzzati 0.21 .21 .19 .25 .23 .22
    DPI 0.20 .16 .17 .19 .19 .17