Table 2 Data collection and refinement statistics for X-ray crystal structures
A2A-StaR2-bRIL 562-Compound 7 | A2A-StaR2-bRIL 562-Compound 9 | |
|---|---|---|
Data collection | ||
Space group | C2221 | C2221 |
Cell dimentions | ||
a, b, c (Å) | 39.35, 179.53, 140.12 | 39.46, 178.85, 139.70 |
α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
Resolution (Å) | 44.88- 1.75 (1.84-1.75)a | 44.71-1.72 (1.78-1.72)a |
Rpim | 0.076 (1.04)a | 0.060 (1.31)a |
I/σ(I) | 11.1 (1.4)a | 14.0 (1.4)a |
CC1/2 | 0.994 (0.540)a | 0.987 (0.480)a |
Completeness (%) | ||
spherical | 86.4 (27.8)a | 88.7 (25.3)a |
ellipsoidal | 90.0 (38.5)a | 90.7 (29.9)a |
Redundancy | 29.2 (32.3)a | 30.1 (32.1)a |
Refinement | ||
Resolution (Å) | 44.9-1.75 | 44.7-1.72 |
Rwork/Rfree | 20.86/22.64 | 20.47/22.44 |
No. atoms | ||
Protein | 3084 | 3077 |
Ligand | 34 | 32 |
Other | 447 | 485 |
B factors | ||
Protein | 30.04 | 30.76 |
Ligand | 17.29 | 17.49 |
Other | 43.85 | 46.46 |
R.M.S. deviations | ||
Bond lengths (Å) | 0.008 | 0.008 |
Bond angles (°) | 0.800 | 0.820 |