9DA0

Human norovirus GII.4 Houston R112A mutant protease in complex with rupintrivir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-15
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9774
Spacegroup name	P 32 2 1
Unit cell lengths	93.100, 93.100, 44.660
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.550 - 2.280
R-factor	0.2002
Rwork	0.199
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.715
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]	46.550	2.610
High resolution limit [Å]	2.280	2.280
Rmerge	0.105
Rmeas	0.111
Rpim	0.033
Number of reflections	13538	4067
<I/σ(I)>	15.47	1.27
Completeness [%]	92.0	100
Redundancy	11	10.8
CC(1/2)	0.999	0.647

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.9	298	0.2 M Lithium acetate dihydrate, 20% w/v Polyethylene glycol 3,350