9AUV
Crystal structure of A. baumannii GuaB dCBS with inhibitor GNE9123
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-04-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 100.731, 127.277, 126.702 |
| Unit cell angles | 90.00, 104.78, 90.00 |
Refinement procedure
| Resolution | 46.540 - 1.830 |
| R-factor | 0.1373 |
| Rwork | 0.135 |
| R-free | 0.18650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.654 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.18.2-3874_final) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 97.400 | 1.920 |
| High resolution limit [Å] | 1.820 | 1.820 |
| Rmerge | 0.059 | 0.517 |
| Rmeas | 0.071 | 0.621 |
| Rpim | 0.038 | 0.337 |
| Total number of observations | 101082 | |
| Number of reflections | 473886 | 30808 |
| <I/σ(I)> | 12.4 | 2.2 |
| Completeness [%] | 91.6 | |
| Redundancy | 3.4 | 3.3 |
| CC(1/2) | 0.991 | 0.821 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.1M HEPES pH 7.5, 20% isopropanol, 10% PEG 4000 |
