7YHC

Crystal structure of VIM-2 MBL in complex with 3-(4-(3-aminophenyl)-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	P 1 21 1
Unit cell lengths	40.240, 246.239, 88.285
Unit cell angles	90.00, 93.95, 90.00

Refinement procedure

Resolution	19.828 - 2.153
R-factor	0.1735
Rwork	0.172
R-free	0.21730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jn6
RMSD bond length	0.020
RMSD bond angle	0.841
Data reduction software	XDS
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]	19.870	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.074	0.346
Number of reflections	91180	8308
<I/σ(I)>	14.5
Completeness [%]	99.0
Redundancy	6.6
CC(1/2)	0.998	0.900

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