Table 2.
Crystallography statistics
| OXA-239 K82D/doripenem (PDB 5WI7) | OXA-239 K82D/imipenem (PDB 5WIB) | OXA-239 K82D/cefotaxime (PDB 5WI3) | |
|---|---|---|---|
| Wavelength (Å) | 0.97872 | 0.97872 | 1.07814 |
| Cell Constants | 99.0 Å, 143.9 Å, 44.6 Å | 98.4 Å, 144.7 Å, 44.0 Å | 98.1 Å, 143.0 Å, 44.3 Å |
| Space Group | P21212 | P21212 | P21212 |
| Resolution (Å)a | 81.57–1.86 (1.867–1.861) | 81.38–1.87 (1.875–1.868) | 98.10 – 1.81( 1.817–1.811) |
| No. of reflections (Unique) | 54,365 | 53,055 | 57,689 |
| No. of reflections (Total) | 330,254 | 319,458 | 449,890 |
| Redundancya | 6.1 (6.0) | 6.0 (6.1) | 7.8 (8.2) |
| Rmerge (%)a | 10.2 (78.4) | 5.1 (86.6) | 8.4 (94.9) |
| CC(1/2)a | 99.4 (76.7) | 99.9 (78.1) | 99.8 (87.3) |
| % Data Completeness (%)b | 99.9 (99.5) | 100.0 (100.0) | 99.9 (99.8) |
| <I/σ(I)> | 10.2 (2.1) | 18.7 (1.9) | 13.1 (2.1) |
| Resolution range for refinement | 81.57–1.86 | 81.38–1.87 | 80.9–1.81 |
| No. of protein atoms | 3790 | 3767 | 3792 |
| No. of water atoms | 278 | 235 | 240 |
| RMSD bond lengths (Å) | 0.009 | 0.009 | 0.014 |
| RMSD bond angles (°) | 1.35 | 1.23 | 1.65 |
| R-factor, Rfree (%)c | 20.0, 23.3 | 18.6, 22.8 | 18.0, 20.5 |
| Ave B-factor Protein | 40.0 | 47.3 | 25.2 |
| Ave B-factor Water | 42.7 | 51.5 | 46.3 |
a
Values in parentheses are for the highest-resolution shell.
b
Fraction of theoretically possible reflections observed.
c
Rfree was calculated with 5% of reflections set aside randomly