6H72

GI.1 human norovirus protruding domain in complex with Nano-94 and 2-fucosyllactose (2FL)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976250
Spacegroup name	C 1 2 1
Unit cell lengths	95.650, 112.310, 121.350
Unit cell angles	90.00, 99.95, 90.00

Refinement procedure

Resolution	49.350 - 2.300
R-factor	0.1738
Rwork	0.172
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zl5
RMSD bond length	0.003
RMSD bond angle	0.698
Data reduction software	XDS (VERSION Nov 1, 2016)
Data scaling software	XSCALE (VERSION Nov 1, 2016)
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.350	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.072	0.449
Rmeas	0.088	0.558
Rpim	0.051	0.327
Number of reflections	54228	5273
<I/σ(I)>	9.99	1.99
Completeness [%]	96.3	94.35
Redundancy	2.7	2.5
CC(1/2)	0.996	0.736

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M sodium citrate (pH 5.5) and 20% (w/v) PEG3000