Data collection and refinement statistics for X-ray structuresa.
| Parameters | Tubulin/ELR510444 | Tubulin/parbendazole |
|---|---|---|
| PDB ID | 7DBD | 7DBC |
| Data collection | ||
| Space group | P212121 | P212121 |
| Cell dimension | ||
| a, b, c (Å) | 104.6 | 105.4 |
| 158.3 | 158.3 | |
| 182.3 | 180.8 | |
| α, β, γ (°) | 90 | 90 |
| 90 | 90 | |
| 90 | 90 | |
| Resolution (Å) | 49.87–3.1 (3.2–3.1) | 19.91–2.4 (2.49–2.4) |
| R merge | 0.303 (1.0) | 0.104 (0.772) |
| I/sigma | 8.7 (1.8) | 10.3 (2.2) |
| Completeness (%) | 100 (100) | 99.8 (100) |
| Redundancy | 12.8 (12.5) | 6.8 (6.7) |
| Refinement | ||
| No. of unique | 54 906 | 118 342 |
| Reflections Rwork/Rfree (%) | 19.10/24.40 | 19.79/23.37 |
| No. of atoms | 17 563 | 17 950 |
| Protein | 17 332 | 17 327 |
| Ligand | 231 | 192 |
| Water | — | 431 |
| B-Factors (Å) | ||
| Protein | 62.90 | 56.56 |
| Ligand | 63.42 | 54.64 |
| Water | — | 49.23 |
| RMS bond length (Å) | 0.01 | 0.01 |
| RMS bond angle (°) | 1.30 | 1.06 |
| Ramachandran plot statistics | ||
| Most favorable (%) | 94.41 | 96.95 |
| Allowed (%) | 5.59 | 3.05 |
| Outliers (%) | 0 | 0 |
a
Data for the highest resolution shell are shown in parentheses.