9D9Y

Human norovirus GI.1 Norwalk protease in complex with rupintrivir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00003
Spacegroup name	P 43 21 2
Unit cell lengths	118.464, 118.464, 66.571
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.980 - 1.800
R-factor	0.1756
Rwork	0.175
R-free	0.19810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.291
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]	52.980	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.090	0.834
Rmeas	0.096	0.887
Rpim	0.032	0.336
Number of reflections	44383	2155
<I/σ(I)>	11.1	2.6
Completeness [%]	100.0	99.86
Redundancy	8.7	8.3
CC(1/2)	0.998	0.761

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.2 M Lithium sulfate, 0.1M Tris, 1.0 M Sodium/Potassium tartrate