6GW0

GII.1 human norovirus protruding domain in complex with taurochenodeoxycholate (TCDCA)

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	74.450, 99.200, 79.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.692 - 1.400
R-factor	0.1495
Rwork	0.148
R-free	0.16760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rox
RMSD bond length	0.007
RMSD bond angle	0.883
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]	59.550	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.037	0.467
Rmeas	0.039	0.494
Rpim	0.011	0.158
Number of reflections	57934	5641
<I/σ(I)>	41.85	4.93
Completeness [%]	99.7	98.34
Redundancy	13.2	9.5
CC(1/2)	1.000	0.950

Crystallization Conditions

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