Table 3.
Refinement statistics for native AmpC and avibactam complex
| Parameter | Value for: |
|
|---|---|---|
| Native AmpC | AmpC-avibactam complex | |
| Resolution limit (Å) | 1.79 | 1.9 |
| Resolution range (Å) | 34.51–1.79 | 34.27 1.92 |
| Completeness overall (%) | 82.07 | 84.07 |
| Reflections, unique | 36,340 | 23,950 |
| Roverall (%)a | 19.30 | 20.95 |
| Rfree (%)b | 24.38 | 24.19 |
| Nonhydrogen protein atoms | 2,843 | 2,776 |
| Nonhydrogen ligand atoms | 4 | 17 |
| Solvent molecules | 231 | 115 |
| RMSD from ideal values | ||
| Bond lengths (Å) | 0.023 | 0.009 |
| Bond angles (°) | 2.029 | 1.303 |
| Avg B values (Å2) | ||
| Protein main-chain atoms | 18.654 | 19.226 |
| All protein atoms | 20.414 | 19.98 |
| Ligand | 29.203 | 38.048 |
| Solvent | 27.807 | 21.015 |
| Φ, Ψ angle distribution for residues inc: | ||
| Most favored regions (%) | 96 | 92 |
| Additional allowed regions (%) | 4 | 8 |
| Generously allowed regions (%) | 0 | 0 |
| Disallowed regions (%) | 0 | 0 |
a
Roverall = Σhkl ||Fobs| − |Fcalc||/Σhkl |Fobs|.
b
Rfree is the cross-validation R factor computed for the test set of 5% of unique reflections.
c
Ramachandran statistics as defined by PROCHECK.