6GW2

GII.10 human norovirus protruding domain in complex with taurochenodeoxycholate (TCDCA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.973720
Spacegroup name	P 21 2 21
Unit cell lengths	79.830, 87.910, 108.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.118 - 2.050
R-factor	0.1713
Rwork	0.170
R-free	0.20630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3onu
RMSD bond length	0.005
RMSD bond angle	0.685
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]	46.120	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.098	0.648
Rmeas	0.107	0.706
Rpim	0.042	0.278
Number of reflections	48586	4669
<I/σ(I)>	11.02	2.26
Completeness [%]	99.7	97.33
Redundancy	6.3	6.3
CC(1/2)	0.997	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0,1M Magnesium acetate tetrahydrate 0,1M Sodium citrate pH 5,8 14% w/v PEG 5000 MME