7DUY

Crystal structure of VIM-2 MBL in complex with 1-(2-(1H-1,2,3-triazol-1-yl)ethyl)-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	2019-12-02
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1
Spacegroup name	P 21 2 21
Unit cell lengths	46.038, 64.223, 91.554
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.131 - 1.999
R-factor	0.1888
Rwork	0.186
R-free	0.21730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lca
RMSD bond length	0.015
RMSD bond angle	0.818
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]	1.990	5.430	2.000
Rmerge	0.156	0.122	1.031
Rmeas	0.163	0.128	1.075
Rpim	0.045	0.037	0.299
Number of reflections	18929	1063	915
<I/σ(I)>	4.5
Completeness [%]	99.4	99.6	98.2
Redundancy	12.9	12.1	12.3
CC(1/2)		0.971	0.771

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