6GW4

GII.22 human norovirus protruding domain in complex with glycochenodeoxycholate (GCDCA)

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	2017-11-11
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.072270
Spacegroup name	P 65 2 2
Unit cell lengths	81.240, 81.240, 223.910
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.804 - 2.295
R-factor	0.177
Rwork	0.175
R-free	0.21370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3onu
RMSD bond length	0.003
RMSD bond angle	0.588
Data reduction software	XDS (VERSION Nov 11, 2017)
Data scaling software	XSCALE (VERSION Nov 11, 2017)
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.860	1.590
High resolution limit [Å]	1.540	1.540
Rmerge	0.057	0.667
Rmeas	0.059	0.694
Rpim	0.016	0.188
Number of reflections	44206	4133
<I/σ(I)>	27.7	3.57
Completeness [%]	99.4	94.22
Redundancy	13.7	13.3
CC(1/2)	0.999	0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Ammonium acetate 0.1 M Sodium acetate pH 4.6 30%(w/v) PEG 4000