7JHZ

Crystal structure of the carbohydrate-binding domain VP8* of human P[8] rotavirus strain BM13851 in complex with LNDFH I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97930
Spacegroup name	C 1 2 1
Unit cell lengths	112.192, 63.390, 72.260
Unit cell angles	90.00, 91.15, 90.00

Refinement procedure

Resolution	44.780 - 2.680
R-factor	0.2135
Rwork	0.211
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vkx
RMSD bond length	0.009
RMSD bond angle	1.593
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.080	56.080	2.820
High resolution limit [Å]	2.680	8.460	2.680
Rmerge	0.183	0.122	0.664
Total number of observations	70641	2498	10729
Number of reflections	13841	475	2043
<I/σ(I)>	7.1	11.8	3.5
Completeness [%]	95.9	96.8	97.6
Redundancy	5.1	5.3	5.3
CC(1/2)	0.977	0.979	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M HEPES sodium pH 7.5, 2% v/v Polyethylene glycol 400,2.0 M Ammonium sulfate