5ACU
VIM-2-NAT, 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 | ROTATING ANODE |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU R-AXIS IV++ |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 64.422, 75.795, 79.292 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.957 - 2.100 |
| R-factor | 0.2574 |
| Rwork | 0.256 |
| R-free | 0.28690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ko3 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.672 |
| 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] | 25.000 | 2.310 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.060 | 0.230 |
| Number of reflections | 11392 | |
| <I/σ(I)> | 14.2 | 5.3 |
| Completeness [%] | 97.7 | 97 |
| Redundancy | 3.7 | 3.9 |
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 |
