Table 3.
Data collection and refinement statistics of human CA VI-mimic and its complexes with inhibitors inhibitor 14, 25, and EZA.
| Isoform-ligand | CA VI-mimic – inhibitor 14 | CA VI-mimic - EZA | CA VI-mimic – inhibitor 25 |
|---|---|---|---|
| PDB ID | 6QL1 | 6QL2 | 6QL3 |
| Data-collection statistics | |||
| Space group | P1211 | P1211 | P1211 |
| Unit-cell parameters (Å) | a = 42.3, b = 41.4, c = 71.2, β = 104.3° | a = 42.1, b = 41.3, c = 71.4, β = 104.2° | a = 42.2, b = 41.4, c = 71.9, β = 104.2° |
| Resolution range (Å) | 1.42–69.0 | 1.30–40.9 | 1.35–69.7 |
| Wavelength (Å) | 0.976300 | 0.975522 | 0.975522 |
| Radiation source | EMBL, P14 | EMBL, P14 | EMBL, P14 |
| Unique reflections number | 42097 | 56403 | 52382 |
| Rmerge, overall (outer shell) | 0.042(0.241) | 0.067 (0.334) | 0.088 (0.338) |
| I/σ overall (outer shell) | 22.7(7.2) | 13.1 (5.0) | 10.8 (4.1) |
| Multiplicity overall (outer shell) | 7.0 (6.6) | 6.9 (6.9) | 6.8 (6.7) |
| Completeness (%) overall (outer shell) | 92.8 (74.1) | 96.4 (94.5) | 98.8 (99.0) |
| Wilson B-factor | 13.2 | 13.1 | 9.3 |
| Refinement statistics: | |||
| Rwork | 0.157 | 0.119 | 0.116 |
| Rfree | 0.185 | 0.157 | 0.156 |
| RMSD bond lengths, (Å) | 0.011 | 0.013 | 0.033 |
| RMSD bond angles (°) | 2.000 | 1.991 | 2.195 |
| Average B factors (Å2): | |||
| all | 16.7 | 20.4 | 15.0 |
| main-chain | 13.5 | 16.3 | 10.3 |
| side-chain | 16.2 | 21.7 | 14.8 |
| inhibitors | 26.9 | 13.3 | 17.3 |
| waters | 27.6 | 33.1 | 31.3 |
| zinc | 7.7 | 9.1 | 4.7 |
| other molecules | 40.5 | 37.0 | 36.9 |
| Number of atoms: | |||
| all | 2562 | 2380 | 2482 |
| protein | 2181 | 2111 | 2127 |
| inhibitor | 69 | 16 | 28 |
| water | 287 | 226 | 275 |
| zinc | 1 | 1 | 1 |
| other molecules | 24 | 26 | 51 |
| Ramachandran statistics (%): | |||
| most favored regions | 96 | 97 | 97 |
| additionally allowed regions | 4 | 3 | 3 |
| outliers | 0 | 0 | 0 |
All datasets were collected at 100 K, test set size was 10%.