TABLE 1.
Data collection and refinement statistics for crystal structures of PBP2 and PBP3 DBO complexes
| Data collection | PBP2 WCK 5153 | PBP3 WCK 4234 | PBP3 avibactam | PBP3 zidebactam |
|---|---|---|---|---|
| Wavelength (Å) | 0.979331 | 0.97928 | 0.97928 | 0.97946 |
| Resolution range (Å)a | 2.87–29.67 (2.87–3.00) | 2.09–29.25 (2.09–2.14) | 2.39–29.58 (2.39–2.45) | 2.50–25.0 (2.50–2.59) |
| Space group | P21 | P212121 | P212121 | P212121 |
| Unit cell (Å,°) | 82.0, 75.9, 97.3, 90, 106.7, 90 | 66.9, 78.9, 87.2, 90, 90, 90 | 67.9, 80.1, 87.8, 90, 90, 90 | 68.4, 80.0, 88.1, 90, 90, 90 |
| Completeness (%) | 90.8 (86.1) | 99.4 (94.3) | 99.3 (93.4) | 99.9 (100.0) |
| No. of unique reflections | 23,998 (3,298) | 27,862 (1,915) | 19,459 (1,323) | 17,225 (1,711) |
| Total no. of observations | 81,726 | 183,701 | 122,435 | 207,103 |
| Multiplicity | 3.4 (3.3) | 6.6 (6.2) | 6.3 (6.2) | 12.0 (12.8) |
| Mean I/σ(I) | 5.2 (2.0) | 8.2 (1.7) | 10.9 (2.3) | 22.3 (4.2) |
| Mean CC(1/2) (%) | 97.8 (76.5) | 99.4 (65.8) | 99.3 (73.3) | 99.7 (94.2) |
| R merge | 0.158 (0.514) | 0.134 (0.920) | 0.196 (0.885) | 0.182 (1.21) |
| Refinement | ||||
| Resolution range refinement (Å) | 2.87–29.67 | 2.09–29.25 | 2.39–29.58 | 2.50–24.94 |
| R work | 0.2580 | 0.1951 | 0.1930 | 0.1996 |
| R free | 0.3165 | 0.2421 | 0.2577 | 0.2719 |
| Ligands | 2 ligands, 1 chloride ion | 1 ligand | 1 ligand | 1 ligand |
| No. of water molecules | 20 | 84 | 114 | 71 |
| RMSD bond lengths (Å) | 0.003 | 0.007 | 0.008 | 0.007 |
| RMSD Bond angles (°) | 0.724 | 0.896 | 1.004 | 1.372 |
| B-factors protein (Å2) | 42.8 | 37.9 | 35.0 | 50.2 |
| B-factors ligands (Å2) | 44.6 | 39.1 | 40.2 | 74.8 |
| Ramachandran favored (%) | 95.6 | 96.8 | 96.0 | 95.4 |
| Ramachandran outliers (%) | 0.57 | 0.43 | 0.0 | 0.22 |
a
Values in parentheses are for the highest-resolution shell.