5T6G

2.45 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7m (hexagonal form)

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	P 61 2 2
Unit cell lengths	59.576, 59.576, 357.702
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.570 - 2.450
R-factor	0.191
Rwork	0.188
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ur9
RMSD bond length	0.008
RMSD bond angle	0.924
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (dev_2510)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.570	49.570	2.550
High resolution limit [Å]	2.450	8.830	2.450
Rmerge	0.251	0.046	1.973
Number of reflections	15076
<I/σ(I)>	13.2
Completeness [%]	100.0	99.6	100
Redundancy	18.4	13.4	19.5
CC(1/2)	0.997	0.999	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	25% (w/v) PEG 3350, 100 mM Tris, 200 mM lithium suflate