7YHD

Crystal structure of VIM-2 MBL in complex with 3-(4-(4-(2-aminoethoxy)phenyl)-1H-1,2,3-triazol-1-yl)phthalic 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	2020-05-25
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1
Spacegroup name	I 2 2 2
Unit cell lengths	67.407, 77.566, 79.019
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.392 - 1.696
R-factor	0.2788
Rwork	0.273
R-free	0.34020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jn6
RMSD bond length	0.024
RMSD bond angle	1.333
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.392	1.760
High resolution limit [Å]	1.696	1.700
Rmerge	0.134	0.851
Number of reflections	22860	1854
<I/σ(I)>	10.9
Completeness [%]	98.1
Redundancy	11.6
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M Magnesium Formate, 23-30% (v/v) Polyethylene glycol 3350