5T6D

2.10 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7l (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	59.530, 59.530, 356.804
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.302 - 2.100
R-factor	0.195
Rwork	0.193
R-free	0.24290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ur9
RMSD bond length	0.010
RMSD bond angle	1.040
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]	49.530	49.530	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.207	0.042	1.863
Total number of observations		5820	34646
Number of reflections	23382
<I/σ(I)>	13.4	36.5	1.9
Completeness [%]	100.0	99.7	99.9
Redundancy	18.6	13.5	18.9
CC(1/2)	0.998	1.000	0.897

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