6W5H

1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5d

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	36.943, 38.028, 115.241
Unit cell angles	92.31, 98.31, 96.64

Refinement procedure

Resolution	36.433 - 1.850
R-factor	0.1846
Rwork	0.183
R-free	0.22380
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]	37.950	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.057	0.759
Total number of observations	178212	10940
Number of reflections	50861	3063
<I/σ(I)>	9.8	1.8
Completeness [%]	96.8	95.5
Redundancy	3.5	3.6
CC(1/2)	0.998	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	20% w/v PEG 2000 MME, 0.1 M Tris, 200 mM NaCl