9HPV
Crystal structure of OXA-163 in complex with nacubactam (16 hour soak)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-08-07 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9500 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 122.430, 122.430, 160.470 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.670 - 1.410 |
| R-factor | 0.1589 |
| Rwork | 0.158 |
| R-free | 0.17040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.840 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.210 | 1.450 |
| High resolution limit [Å] | 1.410 | 1.410 |
| Rpim | 0.021 | 1.022 |
| Number of reflections | 135196 | 9766 |
| <I/σ(I)> | 18.3 | 0.8 |
| Completeness [%] | 99.6 | 98.9 |
| Redundancy | 38.8 | 36.1 |
| CC(1/2) | 0.999 | 0.376 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 292 | 0.1 M Tris pH 9.0, 32% PEG 550 |
