7KHU

Crystal structure of the carbohydrate-binding domain VP8* of human P[4] rotavirus strain BM5265 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	2020-10-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97932
Spacegroup name	P 1
Unit cell lengths	36.319, 38.432, 55.808
Unit cell angles	104.73, 90.11, 96.04

Refinement procedure

Resolution	53.950 - 2.540
R-factor	0.2077
Rwork	0.205
R-free	0.26080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ut9
RMSD bond length	0.009
RMSD bond angle	1.689
Data reduction software	DIALS
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]	53.950	53.960	2.580
High resolution limit [Å]	2.540	6.890	2.540
Rmerge	0.195	0.097	0.455
Rmeas	0.221	0.110	0.523
Rpim	0.084	0.042	0.206
Number of reflections	9452	476	484
<I/σ(I)>	5.9	13.8	1.7
Completeness [%]	98.8	98.8	99.8
Redundancy	6.6	6.9	6.3
CC(1/2)	0.979	0.987	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	298	0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 25% w/v Polyethylene glycol 4,000