7DYZ
Crystal structure of VIM-2 MBL in complex with 1-(but-3-en-1-yl)-4-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 2 |
Unit cell lengths | 90.864, 45.977, 64.553 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.625 - 1.902 |
R-factor | 0.1796 |
Rwork | 0.175 |
R-free | 0.22030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5lca |
RMSD bond length | 0.014 |
RMSD bond angle | 0.811 |
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] | 52.630 | 1.935 |
High resolution limit [Å] | 1.902 | 1.902 |
Rmerge | 0.077 | 0.735 |
Rmeas | 0.081 | 0.788 |
Rpim | 0.023 | 0.276 |
Number of reflections | 19599 | 590 |
<I/σ(I)> | 21.4 | |
Completeness [%] | 89.4 | |
Redundancy | 11.9 | |
CC(1/2) | 0.999 | 0.755 |
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 |