8R5U
VIM-2 metallo-beta-lactamase in complex with benzebisheterocycle compound 14
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 | 2019-10-22 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.87 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 102.636, 79.375, 67.585 |
Unit cell angles | 90.00, 130.43, 90.00 |
Refinement procedure
Resolution | 33.789 - 1.560 |
R-factor | 0.1631 |
Rwork | 0.161 |
R-free | 0.19860 |
Structure solution method | FOURIER SYNTHESIS |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 33.790 | 1.590 |
High resolution limit [Å] | 1.560 | 1.560 |
Rpim | 0.066 | 0.829 |
Number of reflections | 58649 | 2895 |
<I/σ(I)> | 6.7 | 1 |
Completeness [%] | 100.0 | |
Redundancy | 6.7 | |
CC(1/2) | 0.996 | 0.466 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 292 | 28% PEG3350, 0.1M Mg(HCO2)2 |