6QWA
Crystal structure of KPC-3 complexed with relebactam (16 hour soak)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-08-04 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.86 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 60.128, 78.717, 55.806 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.806 - 1.060 |
| R-factor | 0.1223 |
| Rwork | 0.121 |
| R-free | 0.14250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ul8 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.357 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.130 | 1.080 |
| High resolution limit [Å] | 1.060 | 1.060 |
| Rpim | 0.033 | 0.454 |
| Number of reflections | 118930 | 5730 |
| <I/σ(I)> | 14 | 2.3 |
| Completeness [%] | 98.9 | |
| Redundancy | 13.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294.15 | 2.0 M Ammonium sulphate, 5% ethanol |
