Table 3. Data Collection and Refinement Statistics.
| A2A-LUF5833 (compound 8) | |
|---|---|
| data collection | |
| number of crystals | 1 |
| space group | C2221 |
| cell dimensions | |
| a, b, c (Å) | 39.54, 181.03, 140.85 |
| α, β, γ (°) | 90, 90, 90 |
| resolution (Å) | 43.09–3.12 (3.31–3.12)a |
| no. of reflections | 7990 (399)a |
| Rpim | 0.134 (0.934)a |
| I/σ(I) | 5.2 (1.1)a |
| CC1/2 | 0.992 (0.309)a |
| completeness (%) | |
| spherical | 84.5 (26.3)a |
| ellipsoidal | 87.2 (32.5)a |
| redundancy | 3.9 (4.0)a |
| refinement | |
| resolution (Å) | 43.09–3.12 |
| Rwork/Rfree | 0.223/0.254 |
| no. of atoms | |
| protein | 2937 |
| ligand | 24 |
| other | 69 |
| B factors | |
| protein | 77.21 |
| ligand | 62.56 |
| other | 67.69 |
| r.m.s. deviations | |
| bond lengths (Å) | 0.007 |
| bond angles (°) | 0.81 |
a
Values in parentheses are for the highest-resolution shell.