6HF5
Crystal Structure of the Acquired VIM-2 Metallo-beta-Lactamase in Complex with ANT-431 Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-04-30 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 67.292, 77.688, 79.327 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.320 - 1.800 |
| R-factor | 0.187 |
| Rwork | 0.184 |
| R-free | 0.23400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mxr |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.320 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.058 | |
| Number of reflections | 19621 | 2800 |
| <I/σ(I)> | 16.2 | 3.4 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.4 | 7.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 0.1 M cacodylate, 0.2 M Na-acetate, 5 mM DTT, 26% PEG8000 |
