6TMC
VIM-2_1dh-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 ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-09-30 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 21 2 21 |
| Unit cell lengths | 45.805, 63.925, 90.748 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.260 - 1.400 |
| R-factor | 0.1582 |
| Rwork | 0.158 |
| R-free | 0.16770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5lsc |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.196 |
| 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] | 52.260 | 1.430 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.063 | 1.050 |
| Number of reflections | 52181 | 2433 |
| <I/σ(I)> | 13 | |
| Completeness [%] | 98.3 | |
| Redundancy | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 295 | 22-27% PEG 3350 and 0.2 M magnesium formate |
