Table 1. Data Collection and Refinement Statistics (Molecular Replacement).
| PD-L1 in complex with the small-molecule inhibitor (BMS-202) | PD-L1 in complex with the small-molecule inhibitor (BMS-8) | |
|---|---|---|
| Data collection | ||
| Space group | P 21 21 21 | P 2 21 21 |
| Cell dimensions | ||
| a, b, c (Å) | 40.83, 85.09, 161.77 | 34.31, 55.18, 141.77 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 42.55 - 2.2 (2.279 - 2.2)* | 47.26 - 2.3 (2.38 - 2.3)* |
| Rmerge | 0.05 (0.272)* | 0.093 (0.465)* |
| I / σI | 23 (6.3)* | 12.4 (3.6)* |
| Completeness (%) | 99.3 (99.0)* | 99.9 (100.0)* |
| Redundancy | 3.4 (3.5)* | 6.8 (7.4)* |
| Refinement | ||
| Resolution (Å) | 2.2 | 2.3 |
| No. reflections | 29405 (2879) | 12626 (1191) |
| Rwork / Rfree | 0.2064 / 0.2582 (0.2666/0.3452) | 0.2390 / 0.2970 (0.2691/0.3845) |
| No. atoms | 4122 | 1968 |
| Protein | 3848 | 1906 |
| Ligand/ion | 66 | 32 |
| Water | 208 | 30 |
| B-factors | 48.27 | 45.15 |
| Protein | 48.61 | 45.17 |
| Ligand/ion | 47.08 | 42.77 |
| Water | 42.31 | 46.53 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.009 | 0.014 |
| Bond angles (°) | 1.005 | 1.85 |
*
Values in parentheses are for highest-resolution shell.