5ACV
VIM-2-OX, Discovery of novel inhibitor scaffolds against the metallo- beta-lactamase VIM-2 by SPR based fragment screening
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 100.709, 79.484, 66.845 |
| Unit cell angles | 90.00, 129.92, 90.00 |
Refinement procedure
| Resolution | 25.632 - 1.963 |
| R-factor | 0.1641 |
| Rwork | 0.162 |
| R-free | 0.20940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ko3 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.759 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.630 | 2.010 |
| High resolution limit [Å] | 1.960 | 1.960 |
| Rmerge | 0.050 | 0.200 |
| Number of reflections | 26390 | |
| <I/σ(I)> | 26.5 | 8.1 |
| Completeness [%] | 91.2 | 88 |
| Redundancy | 3.7 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.2 | 22-27% PEG 3350, 0.2 M MAGNESIUM FORMATE, 5 MM BETA-MERCAPTOETHANOL, PH 7.2 |
