7DZ0
Crystal structure of VIM-2 MBL in complex with 1-(but-3-en-1-yl)-5-methyl-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 | 2020-07-04 |
Detector | DECTRIS PILATUS3 X CdTe 1M |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.804, 90.128, 125.430 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 73.192 - 3.227 |
R-factor | 0.2038 |
Rwork | 0.194 |
R-free | 0.29020 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5lca |
RMSD bond length | 0.022 |
RMSD bond angle | 1.070 |
Data reduction software | DENZO |
Data scaling software | Aimless |
Phasing software | PHASER (2.6.0) |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 73.192 | 3.283 |
High resolution limit [Å] | 3.227 | 3.227 |
Rmerge | 0.658 | 1.797 |
Rmeas | 0.685 | 1.867 |
Rpim | 0.190 | 0.505 |
Number of reflections | 8675 | 100 |
<I/σ(I)> | 6 | |
Completeness [%] | 98.1 | |
Redundancy | 12.6 | |
CC(1/2) | 0.974 | 0.791 |
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 |