Table 1.

X-ray data statistics and model refinement parameters

ParametersValues
Diffraction data
Space groupP212121
Unit cell: a, b, c (Å)79.9, 80.1, 142.2
Molecules (a.u.)/solvent content4/61%
Resolution (Å)44.28–2.2 (2.32–2.20)
Completeness (%)98.8 (92.7)
Unique reflections46,558 (6,239)
Rmerge0.07 (0.45)
<(I)/σ(I)>14.1 (2.8)
Multiplicity5.8 (3.7)
Wilson B factor (Å2)41.5
Model statistics
R-factor (%)17.0
Rfree (%)18.6
Ramachandran plot favored (%)99.1
Ramachandran plot outliers (%)0.0
Protein atoms number4,475
Ligand atom number365
Water atom number232
Protein B factor50
Ligand B factor68
Water B factor46
RMSD bond lengths (Å)0.01
RMSD bond angles (°)0.97
  • The Rfree set comprised 2,362 reflections corresponding to 5% of the total data. Numbers in parentheses denote high resolution statistics. a.u., asymmetric unit; RMSD, root-mean-square deviation.