7DZ0

Crystal structure of VIM-2 MBL in complex with 1-(but-3-en-1-yl)-5-methyl-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	2020-07-04
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	45.804, 90.128, 125.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.192 - 3.227
R-factor	0.2038
Rwork	0.194
R-free	0.29020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lca
RMSD bond length	0.022
RMSD bond angle	1.070
Data reduction software	DENZO
Data scaling software	Aimless
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.192	3.283
High resolution limit [Å]	3.227	3.227
Rmerge	0.658	1.797
Rmeas	0.685	1.867
Rpim	0.190	0.505
Number of reflections	8675	100
<I/σ(I)>	6
Completeness [%]	98.1
Redundancy	12.6
CC(1/2)	0.974	0.791

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