8HXV

Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-hexylthiazole-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	2020-07-04
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	45.780, 90.356, 126.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.049 - 2.603
R-factor	0.1849
Rwork	0.177
R-free	0.25370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dv0
RMSD bond length	0.026
RMSD bond angle	1.224
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	2.660
High resolution limit [Å]	2.600	6.410	2.600
Rmerge	0.988	0.085	0.928
Total number of observations	208511
Number of reflections	16705	1235	1091
<I/σ(I)>	4.3
Completeness [%]	100.0	99.9	100
Redundancy	12.5	11.6	12

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