5T6F

1.90 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7l (orthorhombic P 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 21 21 21
Unit cell lengths	37.511, 64.801, 125.371
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.937 - 1.900
R-factor	0.1968
Rwork	0.194
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ur9
RMSD bond length	0.010
RMSD bond angle	1.031
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.050	45.050	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.099	0.034	0.926
Total number of observations	158261	1489	8926
Number of reflections	24911
<I/σ(I)>	13.7	42.9	2.1
Completeness [%]	99.9	99.5	100
Redundancy	6.4	5.2	5.8
CC(1/2)	0.999	0.999	0.834

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% (w/v) PEG 3350, 200 mM sodium thiocyanate