7DUY
Crystal structure of VIM-2 MBL in complex with 1-(2-(1H-1,2,3-triazol-1-yl)ethyl)-1H-imidazole-2-carboxylic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 195 |
Detector technology | PIXEL |
Collection date | 2019-12-02 |
Detector | DECTRIS PILATUS3 X CdTe 1M |
Wavelength(s) | 1 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 46.038, 64.223, 91.554 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.131 - 1.999 |
R-factor | 0.1888 |
Rwork | 0.186 |
R-free | 0.21730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5lca |
RMSD bond length | 0.015 |
RMSD bond angle | 0.818 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.6.0) |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.030 |
High resolution limit [Å] | 1.990 | 5.430 | 2.000 |
Rmerge | 0.156 | 0.122 | 1.031 |
Rmeas | 0.163 | 0.128 | 1.075 |
Rpim | 0.045 | 0.037 | 0.299 |
Number of reflections | 18929 | 1063 | 915 |
<I/σ(I)> | 4.5 | ||
Completeness [%] | 99.4 | 99.6 | 98.2 |
Redundancy | 12.9 | 12.1 | 12.3 |
CC(1/2) | 0.971 | 0.771 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2M Magnesium Formate, 23-30% (v/v) Polyethylene glycol 3350 |