6W5L

2.1 A resolution structure of Norovirus 3CL protease in complex with inhibitor 7g

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 1
Unit cell lengths	37.435, 37.859, 115.535
Unit cell angles	91.65, 96.44, 95.44

Refinement procedure

Resolution	36.210 - 2.100
R-factor	0.2068
Rwork	0.204
R-free	0.26680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ur9
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (dev_3342)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.240	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.095	0.714
Total number of observations	124871	9827
Number of reflections	35582	2858
<I/σ(I)>	6.9	1.8
Completeness [%]	97.2	96.6
Redundancy	3.5	3.4
CC(1/2)	0.996	0.856

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	25% (w/v) PEG 3350, 0.1M Tris, 200 mM ammonium acetate