4C1D
Crystal structure of the metallo-beta-lactamase VIM-2 with L-captopril
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-10-22 |
| Detector | DECTRIS PILATUS |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 102.246, 79.402, 67.774 |
| Unit cell angles | 90.00, 130.30, 90.00 |
Refinement procedure
| Resolution | 39.701 - 1.198 |
| R-factor | 0.1432 |
| Rwork | 0.143 |
| R-free | 0.17220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ko3 |
| RMSD bond length | 0.025 |
| RMSD bond angle | 1.403 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.240 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.170 | 0.610 |
| Number of reflections | 126706 | |
| <I/σ(I)> | 10.6 | 1.9 |
| Completeness [%] | 99.9 | 91 |
| Redundancy | 4.6 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 0.2 M MAGNESIUM FORMATE, 20 % W/V PEG3350, 1 MM TCEP. |
