5ACW
VIM-2-1, 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 | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 101.540, 79.290, 67.920 |
| Unit cell angles | 90.00, 130.32, 90.00 |
Refinement procedure
| Resolution | 38.711 - 1.800 |
| R-factor | 0.1442 |
| Rwork | 0.142 |
| R-free | 0.18950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ko3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.172 |
| 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] | 38.720 | 1.850 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.070 | 0.370 |
| Number of reflections | 37595 | |
| <I/σ(I)> | 15.2 | 3.2 |
| Completeness [%] | 98.8 | 94 |
| Redundancy | 4.6 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.2 | 22-27%(PEG) 3350, 0.2 M MAGNESIUM FORMATE AND 5 MM BETA-MERCAPTOETHANOL, pH 7.2 |
