5E0H

1.95 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (18-mer) inhibitor

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	2013-04-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	38.102, 48.772, 53.083
Unit cell angles	94.00, 109.50, 101.29

Refinement procedure

Resolution	37.010 - 1.950
R-factor	0.1846
Rwork	0.183
R-free	0.21870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ur9
RMSD bond length	0.011
RMSD bond angle	1.136
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.010	37.010	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.046	0.022	0.442
Rpim	0.046	0.022	0.442
Total number of observations	43724	485	3031
Number of reflections	24256
<I/σ(I)>	8	22	1.7
Completeness [%]	95.2	95.4	94
Redundancy	1.8	1.9	1.8
CC(1/2)	0.997	0.998	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% w/v PEG3350, 200 mM sodium thiocyanate