6TGI
Crystal structure of VIM-2 in complex with triazole-based inhibitor OP24
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-03-25 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 1.001 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 103.618, 79.060, 68.207 |
| Unit cell angles | 90.00, 131.17, 90.00 |
Refinement procedure
| Resolution | 39.560 - 1.600 |
| R-factor | 0.18 |
| Rwork | 0.178 |
| R-free | 0.21900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bz3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.719 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.560 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.084 | 0.553 |
| Number of reflections | 54492 | 5436 |
| <I/σ(I)> | 8.2 | 1.9 |
| Completeness [%] | 97.4 | |
| Redundancy | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.25 M Magnesium Formate, 27 % PEG3350 |
