9DAP

Human norovirus GII.3 protease in complex with rupintrivir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	298
Detector technology	PIXEL
Collection date	2023-03-10
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	1
Spacegroup name	P 32 2 1
Unit cell lengths	97.329, 97.329, 43.770
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.660 - 2.710
R-factor	0.1889
Rwork	0.186
R-free	0.24030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.006
Data reduction software	iMOSFLM
Data scaling software	pointless
Phasing software	MOLREP
Refinement software	PHENIX (1.21rc1_5156)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.660	3.410
High resolution limit [Å]	2.710	2.710
Rmerge	0.048
Rmeas	0.067
Rpim	0.048
Number of reflections	6699	6292
<I/σ(I)>	9.86	3.85
Completeness [%]	99.8	99.67
Redundancy	1.1	1
CC(1/2)	0.997	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	0.3 M Sodium Formate, 0.1 M Sodium Citrate Tribasic:HCl, 22.5 % (v/v) PurePEGs Cocktail