8HXW

Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-heptylthiazole-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	45.710, 90.221, 125.904
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.810 - 2.390
R-factor	0.1713
Rwork	0.163
R-free	0.25020
Structure solution method	MIRAS
RMSD bond length	0.023
RMSD bond angle	1.205
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]	19.810	2.470
High resolution limit [Å]	2.390	2.390
Number of reflections	20999	1747
<I/σ(I)>	18.8
Completeness [%]	98.1
Redundancy	12.5
CC(1/2)	0.999	0.906

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