8SQ7
X-ray crystal structure of Acinetobacter baumanii beta-lactamase variant OXA-82 K83D in complex with doripenem
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-06-30 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.9787 |
| Spacegroup name | P 31 |
| Unit cell lengths | 70.284, 70.284, 448.355 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.580 - 1.780 |
| R-factor | 0.15591 |
| Rwork | 0.155 |
| R-free | 0.18098 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.329 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.840 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Number of reflections | 235628 | 23812 |
| <I/σ(I)> | 34.2 | 2 |
| Completeness [%] | 99.5 | 100 |
| Redundancy | 6.1 | 6.3 |
| CC(1/2) | 0.976 | 0.873 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 0.09 M HEPES, pH 7.5, 1.26 M Sodium Citrate, 10% v/v glycerol |
