8HYD

Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(2-(thiophen-2-yl)ethyl)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	2021-10-07
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1
Spacegroup name	P 21 2 21
Unit cell lengths	46.009, 64.533, 90.678
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.551 - 1.710
R-factor	0.1685
Rwork	0.166
R-free	0.20130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dv0
RMSD bond length	0.016
RMSD bond angle	1.058
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]	19.890	1.770
High resolution limit [Å]	1.710	1.710
Number of reflections	28787	2406
<I/σ(I)>	20.7
Completeness [%]	95.7
Redundancy	12.7
CC(1/2)	0.999	0.742

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