Table 4. Structure solution and refinement.
| JAK1–ADP | JAK1–PF-4950736 | |
|---|---|---|
| Resolution range (Å) | 73.0–2.5 | 73.0–2.4 |
| Completeness (%) | 99.4 | 96.8 |
| σ Cutoff | 0.0 | 0.0 |
| No. of reflections, working set | 19797 | 11212 |
| No. of reflections, test set | 1072 | 561 |
| Final R cryst | 0.19 | 0.17 |
| Final R free | 0.23 | 0.24 |
| Cruickshank DPI | 0.68 | 0.43 |
| No. of non-H atoms | ||
| Protein | 4525 | 2271 |
| Ion | 2 | 0 |
| Ligand | 54 | 20 |
| Water | 84 | 79 |
| Total | 4665 | 2370 |
| R.m.s. deviations | ||
| Bonds (Å) | 0.01 | 0.01 |
| Angles (°) | 1.14 | 1.18 |
| Average B factors (Å2) | ||
| Protein | 49.9 | 50.4 |
| Ion | 31.4 | n/a |
| Ligand | 36.4 | 37.3 |
| Water | 42.0 | 45.0 |
| Ramachandran plot | ||
| Most favored (%) | 92.8 | 91.8 |
| Allowed (%) | 7.2 | 8.2 |