6TMC
VIM-2_1dh-Triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-beta-lactamases
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-09-30 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.97625 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 45.805, 63.925, 90.748 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.260 - 1.400 |
R-factor | 0.1582 |
Rwork | 0.158 |
R-free | 0.16770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5lsc |
RMSD bond length | 0.012 |
RMSD bond angle | 1.196 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 52.260 | 1.430 |
High resolution limit [Å] | 1.400 | 1.400 |
Rmerge | 0.063 | 1.050 |
Number of reflections | 52181 | 2433 |
<I/σ(I)> | 13 | |
Completeness [%] | 98.3 | |
Redundancy | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | 22-27% PEG 3350 and 0.2 M magnesium formate |