9DAL

Human norovirus GII.3 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	2023-05-18
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.97741
Spacegroup name	P 32 2 1
Unit cell lengths	95.050, 95.050, 46.180
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.160 - 2.600
R-factor	0.2255
Rwork	0.223
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	0.938
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]	41.160	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.079
Rmeas	0.081
Rpim	0.019
Number of reflections	7621	378
<I/σ(I)>	26.5	1.8
Completeness [%]	100.0	100
Redundancy	18
CC(1/2)	1.000	0.352

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	298	0.1 M BICINE pH 9.0, 10% (w/v) PEG 20000; 2%(v/v) 1,4-Dioxane