7DV1
Crystal structure of VIM-2 MBL in complex with 1-(4-hydroxybenzyl)-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 | 2019-12-03 |
Detector | DECTRIS PILATUS3 X CdTe 1M |
Wavelength(s) | 1 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 101.946, 79.457, 68.040 |
Unit cell angles | 90.00, 130.56, 90.00 |
Refinement procedure
Resolution | 39.728 - 1.966 |
R-factor | 0.1847 |
Rwork | 0.181 |
R-free | 0.23560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5lca |
RMSD bond length | 0.021 |
RMSD bond angle | 0.828 |
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 | 2.000 |
High resolution limit [Å] | 1.966 | 5.350 | 1.970 |
Rmerge | 0.116 | 0.100 | 0.325 |
Rmeas | 0.126 | 0.109 | 0.355 |
Rpim | 0.048 | 0.042 | 0.140 |
Number of reflections | 29247 | 1508 | 1325 |
<I/σ(I)> | 7.6 | ||
Completeness [%] | 99.4 | 99.1 | 90.8 |
Redundancy | 6.8 | 6.8 | 6.1 |
CC(1/2) | 0.988 | 0.930 |
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 |