6Q35
Crystal structure of GES-5 beta-lactamase in complex with boronic inhibitor cpd 3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-07-22 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 75.669, 79.444, 87.523 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 58.820 - 1.400 |
| R-factor | 0.16733 |
| Rwork | 0.165 |
| R-free | 0.20850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4gnu |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.126 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.820 | 1.450 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.028 | 0.330 |
| Number of reflections | 104301 | 10332 |
| <I/σ(I)> | 11.42 | 1.88 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 1.9 | 1.9 |
| CC(1/2) | 0.999 | 0.812 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.2 M NaBr; 0.1 M Bis Tris propane pH 8.5; 20% w/v PEG 3350 |
