7PP0
Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 28 (JMV-7038)
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 EIGER X 16M |
Wavelength(s) | 0.9795 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 68.071, 78.128, 79.599 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.760 - 1.730 |
R-factor | 0.1785 |
Rwork | 0.176 |
R-free | 0.21760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6sp7 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.686 |
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] | 55.760 | 1.820 |
High resolution limit [Å] | 1.730 | 1.730 |
Rmerge | 0.086 | 0.845 |
Rmeas | 0.092 | 0.911 |
Rpim | 0.034 | 0.337 |
Number of reflections | 22531 | 3242 |
<I/σ(I)> | 12.3 | 2.4 |
Completeness [%] | 100.0 | 100 |
Redundancy | 7.5 | 7.2 |
CC(1/2) | 0.999 | 0.821 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1M cacodilate pH 6.5, 5mM DTT, 0.2M Na Acetate, 26% peg 8000 |