9DAJ

Human norovirus GII.4 Sydney protease in complex with rupintrivir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 32 2 1
Unit cell lengths	97.722, 97.722, 44.620
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.860 - 2.500
R-factor	0.226
Rwork	0.224
R-free	0.27050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.644
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.21rc1_5156)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.960	2.860
High resolution limit [Å]	2.500	2.500
Rmerge	0.112
Rmeas	0.124
Rpim	0.049
Number of reflections	16516	3074
<I/σ(I)>	8.66	0.64
Completeness [%]	99.5	98.98
Redundancy	6.9	2.6
CC(1/2)	0.930	0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.3 M Sodium Iodide, 0.1 M Potassium Nitrate:NaOH, 22.5 % (v/v) PurePEGs Cocktail