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 |
Data for the highest resolution shell are shown in parentheses.