8HY2
Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-phenethylthiazole-4-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 | 2019-11-02 |
Detector | DECTRIS PILATUS3 X CdTe 1M |
Wavelength(s) | 1 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 46.248, 64.446, 91.034 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.389 - 2.000 |
R-factor | 0.1584 |
Rwork | 0.153 |
R-free | 0.20590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7dv0 |
RMSD bond length | 0.018 |
RMSD bond angle | 1.021 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
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] | 2.000 | 5.430 | 2.000 |
Rmerge | 0.147 | 0.101 | 0.643 |
Total number of observations | 172141 | ||
Number of reflections | 18859 | 1067 | 849 |
<I/σ(I)> | 5.1 | ||
Completeness [%] | 98.9 | 99.6 | 91.6 |
Redundancy | 9.1 | 9 | 6.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2M Magnesium Formate, 28%-35% (v/v) Polyethylene glycol 3350 |