TABLE 2.

X-ray data collection and structure refinement

ParameterValue(s)
CphA WT dizincaCphA N220G dizinc
Data statistics
    Resolution range (Å)19.7-2.0319.6-1.70
    Wavelength (Å)1.54181.5418
    Unit cell parameters
        Space groupC2221C2221
        a (Å)42.8042.68
        b (Å)101.05101.06
        c (Å)116.49116.83
    Rsym0.0620.032
    No. of observed reflections235,065206,898
    No. of unique reflections16,75428,046
    Completeness (%)99.799.7
    I/σ(I)34.442.1
    Multiplicity147.4
    B (Wilson)b15.6911.96
Refinement statistics
    No. of reflections used16,75428,046
    No. of molecules/asymmetric unit11
    Rworking0.15680.1388
    Rfree0.20200.16024
    No. of residues in disallowed region11
    RMSD from ideal
        Bonds (Å)0.0110.011
        Angles (°)1.2171.550
    Mean B factor9.817.84
    No. of atoms (non-H)2,0902,198
    No. of atoms (protein)1,8501,882
    No. of H20 molecules202252
Other molecules/ions (no.)
    Zn2+33
    SO447
    CO32
    Cl77
    Glycerol3
  • a WT, wild type.

  • b Value resulting from the Wilson plot.