TABLE 1.
Data collection and refinement statistics for KPC-2 D179N complexes of avibactam and relebactam
| KPC-2 D179N + avibactam (soaked) | KPC-2 D179N + relebactam (co-crystallized) | |
|---|---|---|
| Wavelength (Å) | 0.92010 | 0.97935 |
| Resolution (Å) | 49.06–1.28 (1.28–1.30) | 29.63–1.26 (1.26–1.29) |
| Space group | P212121 | P212121 |
| Unit cell (Å, °) | 51.45, 66.67, 72.44, 90, 90, 90 | 50.80, 66.23, 72.98, 90, 90, 90 |
| Unique reflections | 60,468 (3,133) | 66,874 (4,781) |
| Multiplicity | 7.4 (7.7) | 13.1 (12.5) |
| Completeness (%) | 92.8 (97.9) | 99.9 (98.4) |
| Mean I/sigma I | 9.4 (0.7) | 21.0 (3.5) |
| R merge | 0.087 (3.026) | 0.068 (0.683) |
| CC1/2 | 0.998 (0.361) | 1.00 (0.931) |
| Refinement | ||
| R-work | 0.167 | 0.134 |
| R free | 0.204 | 0.167 |
| Number of ligand atoms | 17 | 26 |
| Number of water molecules | 235 | 376 |
| Number of protein residues | 263 | 263 |
| r.m.s.d. bond lengths (Å) | 0.012 | 0.013 |
| r.m.s.d. bond angles (°) | 1.60 | 1.63 |
| Ramachandran plot favored (%) | 98.1 | 98.9 |
| Ramachandran plot allowed (%) | 1.9 | 1.2 |
| Ramachandran plot outliers (%) | 0.0 | 0.0 |