TABLE 1

Diffraction data collection and refinement statistics

ParameterValue for the parametera
Diffraction sourceOxford Diffraction Xcalibur Nova diffractometer
Wavelength (Å)1.54
Temp (K)100
DetectorOxford Onyx CCD
Crystal detector distance (mm)65
Rotation range per image (°)1
Total rotation range (°)360
Exposure time per image (s)60
Space group P21
Cell parameters
    a, b, c (Å)55.9, 81.44, 58.45
    α, β, γ (°)90, 120, 90
Resolution range (Å)26.21–2.30 (2.42–2.30)
Total no. of reflections69,524 (9,918)
No. of unique reflections21,405 (3,156)
Completeness (%)98.1 (100)
Redundancy3.2 (3.1)
I/σ(I)6.0 (1.1)
R merge b 0.201 (0.939)
R rim c 0.132 (0.631)
Resolution range (Å)26.21–2.30 (2.40–2.30)
No. of reflections21,378
R work/Rfreed0.224/0.267
No. of non-H atoms
    Protein3,613
    Ligand32e
    Water243
RMS deviation
    Bond length (Å)0.003
    Bond angle (°)0.564
Avg B factor (Å2)
    Protein35.41
    Ligand51.49e
    Water32.96
Ramachandran plot (%)
    Favored regions98.03
    Allowed regions1.97
  • a Values in parentheses are for the highest-resolution shell.

  • b R merge = Σ |(I − < I >)|/σ(I), where I is the observed intensity.

  • c rim, redundancy-independent merging.

  • d R work = ΣhklFo| − |Fc‖/Σhkl |Fo|, calculated from working data set. Rfree is calculated from 5.0% of data.

  • e GTP.