6W5K

1.95 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5g

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	2018-10-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	37.697, 124.899, 64.137
Unit cell angles	90.00, 93.09, 90.00

Refinement procedure

Resolution	37.640 - 1.950
R-factor	0.2251
Rwork	0.222
R-free	0.28820
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 (1.18rc4_3812)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.710	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.166	0.988
Total number of observations	290570	20460
Number of reflections	42933	3021
<I/σ(I)>	7.4	2.1
Completeness [%]	99.6	99.3
Redundancy	6.8	6.8
CC(1/2)	0.992	0.799

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	25% w/v PEG3350, 0.1M Tris, 200 mM Trimethylamine N-oxide dihydrate