7DUX

Crystal structure of VIM-2 MBL in complex with 1-(but-3-en-1-yl)-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	2019-11-03
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1
Spacegroup name	P 21 2 21
Unit cell lengths	46.134, 64.865, 91.476
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.192 - 1.981
R-factor	0.1813
Rwork	0.177
R-free	0.21970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lca
RMSD bond length	0.016
RMSD bond angle	0.760
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	2.030
High resolution limit [Å]	1.981	5.430	2.000
Rmerge	0.136	0.093	1.121
Rmeas	0.143	0.098	1.192
Rpim	0.043	0.030	0.400
Number of reflections	19543	1089	959
<I/σ(I)>	7.2
Completeness [%]	99.8	99.8	99.9
Redundancy	11	10.9	8.4
CC(1/2)		0.995	0.788

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