6TMB
VIM-2_1di-Triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-beta-lactamases
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-05-24 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.983998 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 100.590, 79.026, 67.235 |
| Unit cell angles | 90.00, 130.09, 90.00 |
Refinement procedure
| Resolution | 31.600 - 1.500 |
| R-factor | 0.1407 |
| Rwork | 0.139 |
| R-free | 0.16760 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5lsc |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.088 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.600 | 1.520 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.048 | 0.279 |
| Number of reflections | 61683 | 0 |
| <I/σ(I)> | 11.5 | 2.7 |
| Completeness [%] | 95.8 | 98 |
| Redundancy | 11.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIQUID DIFFUSION | 295 | 22-27% PEG 3350 and 0.2 M magnesium formate |
