9D9T

Human norovirus GII.4 Sydney protease R112A mutant 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	2024-02-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 32 2 1
Unit cell lengths	98.350, 98.350, 46.280
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.590 - 2.000
R-factor	0.2144
Rwork	0.213
R-free	0.23630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.707
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]	42.590	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.074
Rmeas	0.076
Rpim	0.016	0.231
Number of reflections	15510	871
<I/σ(I)>	22.3	3.6
Completeness [%]	87.7	100
Redundancy	21.1
CC(1/2)	1.000	0.929

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.02 M Magnesium chloride hexahydrate, 0.1M HEPES pH 7.5, 22 % w/v Poly(acrylic acid sodium salt) 5100, 0.2M potassium iodide