Table 1. Data collection and refinement statistics (molecular replacement).
| BMS-1001 | BMS-1166 | |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 0.9795 | 0. 91842 |
| Resolution range | 46.01–2.01 (2.09–2.01) | 45.94–2.20 (2.28–2.20) |
| Space group | P 21 21 21 | P 21 21 21 |
| Cell dimensions | ||
| a, b, c (Å) | 39.88 84.67 164.41 | 40.53 84.61 164.12 |
| α, β, γ (°) | 90 90 90 | 90 90 90 |
| Rmerge | 0.065 (0.452) | 0.050 (0.240) |
| I / σI | 22.3 (5.3) | 20 (6.3) |
| Completeness (%) | 99.8 (97.7) | 100 (100) |
| Redundancy | 12.7 (12.7) | 6.3 (6.8) |
| Refinement | ||
| Resolution (Å) | 2.01 | 2.2 |
| No. reflections | 37778 (3648) | 29563 (2925) |
| Rwork / Rfree | 0.209/0.262 | 0.213/0.2563 |
| No. atoms | 4359 | 4210 |
| Protein | 3945 | 3862 |
| Ligand/ion | 96 | 100 |
| Ramachandran favored (%) | 97 | 97 |
| Ramachandran allowed (%) | 3 | 3 |
| Ramachandran outliers (%) | 0 | 0 |
| B-factors | ||
| Protein | 43.91 | 46.14 |
| Ligand/ion | 53.40 | 56.19 |
| Water | 47.11 | 44.62 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.017 | 0.023 |
| Bond angles (°) | 1.9 | 1.67 |
*Values in parentheses are for the highest-resolution shell.