5TG2

1.75 A resolution structure of Norovirus 3CL protease in complex with the a n-pentyl substituted macrocyclic inhibitor (17-mer)

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	2016-08-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	67.020, 36.703, 61.721
Unit cell angles	90.00, 110.23, 90.00

Refinement procedure

Resolution	32.790 - 1.750
R-factor	0.1781
Rwork	0.176
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e0g
RMSD bond length	0.010
RMSD bond angle	0.998
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (dev_2502)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.790	32.790	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.082	0.029	0.464
Total number of observations	46353
Number of reflections	14350
<I/σ(I)>	9.5
Completeness [%]	99.6	99	94.6
Redundancy	3.2	3.1	2.4
CC(1/2)	0.996	0.998	0.780

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	28% (w/v) Polyethylene glycol monomethyl ether 2,000, 100 mM Bis-Tris