8HXO

Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-isobutylthiazole-4-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 1 21 1
Unit cell lengths	64.452, 45.938, 90.576
Unit cell angles	90.00, 90.17, 90.00

Refinement procedure

Resolution	40.970 - 1.902
R-factor	0.1686
Rwork	0.166
R-free	0.21680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dv0
RMSD bond length	0.017
RMSD bond angle	1.003
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.983	0.106	0.764
Total number of observations	277507
Number of reflections	41626	2188	2046
<I/σ(I)>	6.6
Completeness [%]	99.3	99	98.6
Redundancy	6.7	6.7	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M Magnesium Formate, 28%-35% (v/v) Polyethylene glycol 3350