8HXP
Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(but-3-en-1-yl)thiazole-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 | 2020-07-04 |
Detector | DECTRIS PILATUS3 X CdTe 1M |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.958, 90.202, 125.082 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.753 - 1.940 |
R-factor | 0.1752 |
Rwork | 0.173 |
R-free | 0.21640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7dv0 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.052 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.840 | 2.010 |
High resolution limit [Å] | 1.940 | 1.940 |
Number of reflections | 38622 | 3317 |
<I/σ(I)> | 13.8 | |
Completeness [%] | 97.6 | |
Redundancy | 12.7 | |
CC(1/2) | 0.999 | 0.795 |
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 |