9AUW
Crystal structure of A. baumannii GuaB dCBS with inhibitor GNE9979
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-02-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 113.720, 127.299, 127.478 |
| Unit cell angles | 90.00, 101.82, 90.00 |
Refinement procedure
| Resolution | 46.000 - 2.300 |
| R-factor | 0.245 |
| Rwork | 0.244 |
| R-free | 0.26500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.110 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 124.770 | 2.420 |
| High resolution limit [Å] | 2.290 | 2.290 |
| Rmerge | 0.409 | 0.679 |
| Rmeas | 0.447 | 0.782 |
| Rpim | 0.177 | 0.378 |
| Total number of observations | 958600 | 88270 |
| Number of reflections | 157659 | 22791 |
| <I/σ(I)> | 2.6 | 1.2 |
| Completeness [%] | 99.1 | |
| Redundancy | 6.1 | 3.9 |
| CC(1/2) | 0.936 | 0.803 |
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 |
