Table 1.
Data collection and refinement statistics for the OXA-48 K73A doripenem complex.
| Data Collection | OXA-48 K73A Doripenem Complex |
|---|---|
| Space group | P21212 |
| Unit cell dimensions (Å, °) | 105.77 125.09 45.12 90 90 90 |
| Wavelength (Å) | 0.97946 |
| Resolution (Å) | 40.38-1.50 (1.53-1.50) |
| Redundancy | 13.2 (12.0) |
| Unique reflections | 96,537 (4,704) |
| <I>/<σ(I)> | 19.6 (5.0) |
| Mn(I) half-set correlation CC(1/2) | 0.99 (0.96) |
| Rmerge (%) | 7.7 (48.5) |
| Completeness (%) | 99.8 (99.7) |
| Refinement | |
| Resolution range (Å) | 40.42-1.50 |
| R-factor (%) | 15.1 |
| Rfree (%) | 17.2 |
| Estimated coordinate error ESU from Rfree (Å) | 0.06 |
| Number of protein atoms | 4030 (2 molecules in the asymmetric unit) |
| Number of water molecules | 603 |
| Ligands (number of atoms) | 2 doripenem (28 atoms each), 1 partial HEPES molecule (15 atoms), 2 chloride ions, 5 ethylene glycol molecules (4 atoms each) |
| Real-space CC of ligands | |
| Doripenem, mol A; conformation 1, 2 | 0.96, 0.96 |
| Doripenem mol B; conformation 1, 2 | 0.91, 0.92 |
| HEPES | 0.94 |
| Chloride ions | 0.99, 0.99 |
| RMSD deviation from ideality | |
| Bond length (Å) | 0.011 |
| Bond angles (°) | 1.74 |
| Ramachandran plot statistics (%) | |
| Preferred regions | 96.4 |
| Allowed regions | 3.6 |
| Outliers | 0.0 |
High resolution shell values are in parenthesis.