5E0J

1.20 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (21-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	2014-11-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	66.666, 37.159, 61.859
Unit cell angles	90.00, 110.04, 90.00

Refinement procedure

Resolution	31.957 - 1.200
R-factor	0.1379
Rwork	0.137
R-free	0.16540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ur9
RMSD bond length	0.009
RMSD bond angle	1.087
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.630	32.630	1.220
High resolution limit [Å]	1.200	6.570	1.200
Rmerge	0.058	0.043	0.787
Rpim	0.025	0.019	0.476
Total number of observations	246169	1857	7177
Number of reflections	42941
<I/σ(I)>	16.3	48.8	1.9
Completeness [%]	96.5	98.9	93.7
Redundancy	5.7	6.3	3.6
CC(1/2)	0.999	0.995	0.688

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30% w/v PEG 2000 MME, 150 mM potassium bromide