6GVZ

GII.1 human norovirus protruding domain in complex with glycochenodeoxycholate (GCDCA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-26
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.967700
Spacegroup name	C 2 2 21
Unit cell lengths	74.980, 99.390, 79.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.892 - 1.540
R-factor	0.1689
Rwork	0.168
R-free	0.18890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rox
RMSD bond length	0.006
RMSD bond angle	0.837
Data reduction software	XDS (VERSION Jun 1, 2017)
Data scaling software	XSCALE (VERSION Jun 1, 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	44174	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	0,1M Sodium chloride 0,005 M Magnesium chloride hexahydrate 0,1 M Tris 8,5 30 % w/v PEG 2000 MME