5MXQ
Crystal Structure of the Acquired VIM-2 Metallo-beta-Lactamase in Complex with ANT-90 Inhibitor
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 | 2014-02-04 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97949 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 67.909, 77.900, 79.450 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.090 - 2.000 |
| R-factor | 0.179 |
| Rwork | 0.176 |
| R-free | 0.22700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ko3 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.882 |
| Data reduction software | iMOSFLM (7.2.1) |
| Data scaling software | Aimless (0.3.11) |
| Phasing software | MOLREP (11.4.3) |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 31.380 | 31.380 | 2.060 |
| High resolution limit [Å] | 2.000 | 8.490 | 2.000 |
| Rmerge | 0.128 | 0.044 | 0.704 |
| Rmeas | 0.139 | 0.048 | 0.767 |
| Rpim | 0.055 | 0.020 | 0.302 |
| Total number of observations | 91927 | ||
| Number of reflections | 14585 | ||
| <I/σ(I)> | 9.8 | ||
| Completeness [%] | 100.0 | 98.6 | 100 |
| Redundancy | 6.3 | 5.7 | 6.4 |
| CC(1/2) | 0.996 | 0.998 | 0.841 |
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 |
