7OVH
Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in Complex with compound 14 (JMV-6931)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-12-04 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.979499 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 68.119, 78.355, 79.324 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.740 - 1.800 |
| R-factor | 0.1848 |
| Rwork | 0.182 |
| R-free | 0.23620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6sp7 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.677 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.740 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.089 | 1.028 |
| Rmeas | 0.096 | 1.108 |
| Rpim | 0.035 | 0.408 |
| Number of reflections | 20048 | 2875 |
| <I/σ(I)> | 11.3 | 2.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.5 | 7.3 |
| CC(1/2) | 0.998 | 0.784 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M cacodilate (pH 6.5), 5 mM DTT , 0.2 M Na-acetate, 26% PEG 8000 |
