TABLE 2

Data collection and refinement statistics for RT (WT) in the complex with compound II. For details on MolProbity, see Chen et al., 2010.

Data Collection and Refinement StatisticRT (Compound II)
PDB code5TW3
Resolution limit (Å)2.85
X-ray sourceAPS
X-ray source24ID-E
Wavelength (Å)0.97915
Space groupC2
Number of molecules in the asymmetric unit1
Unit cell (Å)a = 224.4, b = 69.5, c = 104.5
Unit cell (°)α = 90, β = 106.0, γ = 90
Resolution range (Å)50.0–2.85
Last shell (Å)2.90–2.85
R-sym (last shell)0.069 (0.510)
Completeness (last shell) (%)99.4 (99.0)
Number of reflections (unique reflections)137490 (36173)
Redundancy (last shell)3.8 (3.8)
Average I/σ (last shell)24.2 (3.3)
Total number of atoms (protein, inhibitor, solvent, ions)7757, 32, 17, 1
R-free0.2725
R-factor0.2270
Root-mean-square deviation bond length (Å)0.003
Root-mean-square deviation bond angle (°)0.631
Average B-factor (protein, inhibitor, solvent, ions)69.4, 53.9, 54.1, 87.3
Ramachandran favored (MolProbity) (%)96.62
Ramachandran allowed (MolProbity) (%)3.38
Ramachandran outliers (MolProbity) (%)0
  • APS, Advanced Photon Source (Argonne National Laboratory, Argonne, IL); PDB, Protein Data Bank.