Table 2.
Refinement statistics for native CTX-M-15 and avibactam complex
| Parameter | Valuea for: |
|
|---|---|---|
| Native CTX-M-15 | CTX-M-15–avibactam complex | |
| Resolution range (Å) | 29.27–1.10 (1.13–1.10) | 22.85–1.10 (1.13–1.10) |
| No. of reflections | 92994 (6381) | 93132 (6786) |
| Refinement type | Anisotropic + calc hydrogens | Anisotropic + calc hydrogens |
| Rcryst (%) | 11.69 (17.10) | 10.44 (7.60) |
| Rfree set size (%) | 5 | 5 |
| Rfree (%) | 13.64 (19.20) | 12.24 (10.60) |
| Protein atoms | 1,941 | 1,969 |
| Ligand atoms | - | 17 (avibactam) |
| Water molecules | 299 | 289 |
| Ethylene glycol | 4 | 6 |
| Chloride ions | 2 | 1 |
| Sulfate ions | 4 | 3 |
| Average B factor (Å2) | 6.14 | 6.024 |
| RMSD bond lengths (Å) | 0.005 | 0.023 |
| RMSD bond angles (°) | 1.128 | 2.092 |
| RMSD planes (Å) | 0.004 | 0.015 |
| RMSD chiral centers (Å3) | 0.063 | 0.126 |
| RMSD atomic positions (Å) | 0.015 | 0.011 |
a
Data in parentheses are for the highest-resolution shell.