8U1W

Structure of Norovirus (Hu/GII.4/Sydney/NSW0514/2012/AU) protease bound to inhibitor NV-004

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95364
Spacegroup name	C 1 2 1
Unit cell lengths	79.442, 53.415, 49.992
Unit cell angles	90.00, 102.27, 90.00

Refinement procedure

Resolution	48.850 - 1.840
R-factor	0.1663
Rwork	0.165
R-free	0.19110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.900
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.850	1.880
High resolution limit [Å]	1.840	1.840
Rmerge	0.037	0.425
Rmeas	0.047	0.546
Rpim	0.029	0.339
Number of reflections	17894	1050
<I/σ(I)>	14.2	2.1
Completeness [%]	99.7	97.4
Redundancy	4.6
CC(1/2)	1.000	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	289	20% w/v PEG 3350, 8% Tacsimate pH 4