7DU1

Crystal structure of VIM-2 MBL in complex with 1-propyl-1H-imidazole-2-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	195
Detector technology	PIXEL
Collection date	2019-11-04
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	103.302, 79.580, 67.842
Unit cell angles	90.00, 130.91, 90.00

Refinement procedure

Resolution	39.790 - 1.790
R-factor	0.2165
Rwork	0.214
R-free	0.25960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lca
RMSD bond length	0.020
RMSD bond angle	0.850
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	1.830
High resolution limit [Å]	1.790	4.880	1.790
Rmerge	0.148	0.127	0.573
Rmeas	0.163	0.140	0.629
Rpim	0.067	0.058	0.256
Number of reflections	38306	1969	1899
<I/σ(I)>	4.5
Completeness [%]	99.4	99.2	99.4
Redundancy	5.9	6	5.9
CC(1/2)		0.982	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Magnesium Formate, 28%-35% (v/v) Polyethylene glycol 3350