7DV1

Crystal structure of VIM-2 MBL in complex with 1-(4-hydroxybenzyl)-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	2019-12-03
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	101.946, 79.457, 68.040
Unit cell angles	90.00, 130.56, 90.00

Refinement procedure

Resolution	39.728 - 1.966
R-factor	0.1847
Rwork	0.181
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lca
RMSD bond length	0.021
RMSD bond angle	0.828
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.000
High resolution limit [Å]	1.966	5.350	1.970
Rmerge	0.116	0.100	0.325
Rmeas	0.126	0.109	0.355
Rpim	0.048	0.042	0.140
Number of reflections	29247	1508	1325
<I/σ(I)>	7.6
Completeness [%]	99.4	99.1	90.8
Redundancy	6.8	6.8	6.1
CC(1/2)		0.988	0.930

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