4PVT
Crystal Structure of VIM-2 metallo-beta-lactamase in complex with ML302F
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-10-01 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.5418 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 102.391, 78.909, 67.742 |
Unit cell angles | 90.00, 130.32, 90.00 |
Refinement procedure
Resolution | 24.930 - 2.000 |
Rwork | 0.166 |
R-free | 0.21890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4pvo |
RMSD bond length | 0.010 |
RMSD bond angle | 1.209 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.5.5) |
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 | 2.070 |
High resolution limit [Å] | 2.000 | 4.310 | 2.000 |
Rmerge | 0.175 | 0.095 | 0.521 |
Number of reflections | 27185 | ||
<I/σ(I)> | 6.848 | 10.8 | 2.5 |
Completeness [%] | 98.0 | 98.9 | 96.4 |
Redundancy | 3.6 | 3.6 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 1mM TCEP, 1mM ML302F, 50mM HEPES pH 7.5, 100mM NaCl, 0.1mM ZnCl2, 0.1M magnesium formate, 23% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K |