4PVO
Crystal Structure of VIM-2 metallo-beta-lactamase in complex with ML302 and ML302F
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 | 2013-09-25 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.83440 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 104.570, 79.239, 67.967 |
| Unit cell angles | 90.00, 131.57, 90.00 |
Refinement procedure
| Resolution | 39.100 - 1.480 |
| Rwork | 0.141 |
| R-free | 0.16460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB ID 1KO3 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.518 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8.4-1496)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.530 |
| High resolution limit [Å] | 1.480 | 3.190 | 1.480 |
| Rmerge | 0.136 | 0.071 | 0.568 |
| Number of reflections | 68140 | ||
| <I/σ(I)> | 13 | 23.4 | 2.4 |
| Completeness [%] | 99.0 | 99.9 | 93.9 |
| Redundancy | 5 | 5.2 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 1mM TCEP, 2.5mM ML302, 50mM HEPES pH 7.5, 100mM NaCl, 0.1mM ZnCl2, 0.1M magnesium formate, 25% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
