Table 2. X-ray Crystallography Data Collection and Refinement Statistics of Inhibitors Bound hCA II Crystal Structurese.
| inhibitor | 34 | 41 | 42 | 46 | 48 |
| PDB | 6WQ4 | 6WQ5 | 6WQ7 | 6WQ8 | 6WQ9 |
| space group | P21 | ||||
| cell dimensions: | 42.4, 41.5, | 42.3, 41.4, | 42.1, 41.3 | 42.4, 41.3, | 42.3, 41.3, |
| a, b, c, β (Å, deg) | 72.3, 104.3 | 72.3, 104.4 | 72.1, 104.3 | 72.4, 104.4 | 72.3, 104.4 |
| resolution (Å) | 29.19–1.35 | 25.34–1.30 | 25.28–1.30 | 28.75–1.41 | 21.13–1.30 |
| highest-resolution shell (Å) | (1.40–1.35) | (1.35–1.30) | (1.35–1.30) | (1.46–1.41) | (1.35–1.30) |
| total reflections | 9536 | 8627 | 8885 | 14 181 | 8927 |
| I/σ(I) | 16.3 (2.7) | 14.5 (1.6) | 15.5 (1.7) | 12.5 (2.4) | 20.6 (2.5) |
| redundancy | 3.1 (2.2) | 3.1 (2.2) | 3.1 (1.9) | 3.3 (3.1) | 3.2 (2.3) |
| completeness (%) | 98.0 (82.5) | 95.8 (68.1) | 97.4 (81.5) | 99.4 (97.8) | 94.0 (66.6) |
| Rsyma | 4.10 (25.6) | 4.33 (49.0) | 3.87 (40.7) | 5.44 (39.3) | 3.29 (35.7) |
| Rcrysb | 15.4 (22.7) | 16.0 (29.3) | 16.0 (26.9) | 14.6 (20.5) | 14.9 (22.8) |
| Rfreec | 17.3 (25.2) | 18.1 (31.7) | 18.1 (30.5) | 17. (22.4) | 17.3 (28.5) |
| Rpimd | 2.67 (19.2) | 2.82 (37.1) | 2.53 (34.6) | 3.52 (26.0) | 2.12 (26.5) |
| # of atoms: protein, ligand, water | 2049, 52, 209 | 2075, 44, 239 | 2076, 46, 239 | 2073, 87, 235 | 2080, 56, 248 |
| protein residues | 257 | 257 | 257 | 258 | 257 |
| Ramachandran stats (%): favored, allowed | 96.1, 3.9 | 96.9, 3.1 | 96.9, 3.1 | 96.1, 3.9 | 96.5, 3.5 |
| avg. B-factors (Å2): main-, | 13.9, 14.7 | 15.4, 16.5 | 16.4, 17.4 | 15.1, 16.5 | 14.9, 16.4 |
| side chain, inhibitor, solvent | 16.7, 21.9 | 25.7, 24.0 | 27.5, 24.5 | 29.3, 24.1 | 31.5, 25.2 |
| RMSD for bond lengths, angles (Å, deg) | 0.008, 1.05 | 0.008, 1.04 | 0.008, 1.04 | 0.009, 1.09 | 0.008, 1.07 |
a
Rsym = (∑|I – ⟨I⟩|/∑⟨I⟩) × 100.
b
Rcryst = (∑|Fo – Fc|/∑|Fo|) × 100.
c
Rfree is calculated in the same way as Rcryst except it is for data omitted from refinement (5% of reflections for all data sets).
d
Rpim = [(∑√1/N – 1)∑|I – ⟨I⟩|/∑⟨I⟩] × 100.
e
Values in parentheses correspond to those of the highest-resolution shell.