7DZ1

Crystal structure of VIM-2 MBL in complex with 1-benzyl-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	C 1 2 1
Unit cell lengths	103.016, 79.112, 67.763
Unit cell angles	90.00, 130.53, 90.00

Refinement procedure

Resolution	55.650 - 2.708
R-factor	0.1812
Rwork	0.172
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lca
RMSD bond length	0.057
RMSD bond angle	1.161
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]	55.650	2.755
High resolution limit [Å]	2.708	2.708
Rmerge	0.424	1.153
Rmeas	0.460	1.246
Rpim	0.176	0.470
Number of reflections	11329	541
<I/σ(I)>	5.4	2.2
Completeness [%]	99.9
Redundancy	6.7
CC(1/2)	0.946	0.643

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