Table 2.
Data collection and refinement statistics
The values in parenthesis are for the high resolution shell.
| BT3312 no ligand | BT3312 ligand | |
|---|---|---|
| Data collection | ||
| Date | 26/01/14 | 04/07/15 |
| Source | I02 | I03 |
| Wavelength (Å) | 0.9794 | 0.7749 |
| Space group | P21 | P21 |
| Cell dimensions | ||
| a, b, c (Å) | 62.4, 156.0, 78.0 | 62.4, 78.8, 145.5 |
| α, β, γ (°) | 90.0, 95.0, 90.0 | 90.0, 100.4, 90.0 |
| No. of measured reflections | 429,705 (10,374) | 445,926 (22,895) |
| No. of independent reflections | 114,209 (4871) | 116,665 (5762) |
| Resolution (Å) | 48.24–1.90 (1.93–1.90) | 48.79–1.85 (1.88–1.85) |
| CC1/2 | 0.996 (0.466) | 0.996 (0.644) |
| I/σI | 9.0 (1.8) | 7.8 (1.6) |
| Completeness (%) | 97.4 (97.6) | 99.2 (86.2) |
| Redundancy | 3.8 (4.0) | 3.8 (2.1) |
| Refinement | ||
| Rwork/Rfree | 18.19/22.12 | 18.84/22.80 |
| No. atoms | ||
| Protein | 10,813 | 10,738 |
| Ligand/ions | 0 | 68 |
| Water | 607 | 606 |
| B-factors | ||
| Protein | 34.3 | 30.6 |
| Ligand/Ions | N.A. | 29.5 |
| Water | 37.5 | 32.5 |
| Root mean square deviations | ||
| Bond lengths (Å) | 0.013 | 0.013 |
| Bond angles (°) | 1.53 | 1.52 |
| PDB code | 5NGK | 5NGL |