Table 1.
X‐ray data collection and refinement statistics
| Data collection | |||
| Data set | PBP3–azlocillin | PBP3–cefoperazone | PBP3–ACA |
| X‐ray source | Diamond I04‐1 | Diamond I04‐1 | Diamond I02 |
| Wavelength (Å) | 0.91730 | 0.91730 | 0.97960 |
| Space group | P1 | P1 | C2 |
| Cell dimensions (a, b, c (Å), α, β, γ (°)) | 57.3, 74.9, 82.7, 71.3°, 86.0°, 85.7° | 57.2, 74.4, 82.4, 71.7°, 86.1°, 85.9° | 176.9, 41.3, 87.8, 90°, 117.4°, 90° |
| Resolution (Å) | 50.0–2.00 (2.07–2.00) | 50.0–2.00 (2.07–2.00) | 30.0–2.70 (2.80–2.70) |
| Unique reflections | 76 005 (6889) | 80 608 (7921) | 15 866 (1552) |
| R merge | 0.137 (0.579) | 0.190 (0.641) | 0.092 (0.722) |
| I/σI | 7.4 (1.6) | 6.0 (1.7) | 14.5 (1.9) |
| Completeness (%) | 86.7 (78.3) | 92.8 (90.7) | 100 (100) |
| Redundancy | 2.7 (2.4) | 3.4 (2.9) | 3.7 (3.7) |
| Refinement | |||
| Resolution (Å) | 50.0–2.00 | 50.0–2.00 | 50.0–2.70 |
| No. reflections | 72 141/3800 | 76 519/4066 | 15 052/789 |
| R factor: (R work/R free)a | 0.198/0.237 | 0.226/0.263 | 0.202/0.249 |
| No. of atoms (protein/water/other) | 7644/411/96 | 7638/605/110 | 3908/25/38 |
| B‐factors (Å2) (protein/water/other) | 47/44/42 | 35/39/33 | 66/49/75 |
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.006 | 0.007 | 0.004 |
| Bond angles (°) | 1.1 | 1.1 | 0.9 |
| Ramachandran Plot | |||
| Favoured (%) | 90.7 | 90.6 | 86.8 |
| Allowed (%) | 9.3 | 9.4 | 12.7 |
| Outliers (%) | 0 | 0 | 0.5 |
a
R work and R free are defined by R = Σhkl||F obs| − |F calc||/Σhkl|F obs|, where h,k,l are the indices of the reflections (used in refinement for R work; 5%, not used in refinement, for R free), F obs and F calc are the structure factors, deduced from measured intensities and calculated from the model respectively.