5WEJ

1.95 A resolution structure of Norovirus 3CL protease in complex with a dipeptidyl oxazolidinone-based 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	2016-11-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 61 2 2
Unit cell lengths	59.556, 59.556, 357.548
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.293 - 1.950
R-factor	0.1899
Rwork	0.188
R-free	0.22870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5t6d
RMSD bond length	0.010
RMSD bond angle	1.020
Data reduction software	XDS
Data scaling software	Aimless (0.5.29)
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX (dev_2621)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.560	49.560	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.134	0.031	1.825
Total number of observations	542337
Number of reflections	29026		1994
<I/σ(I)>	18.1
Completeness [%]	100.0	99.6	100
Redundancy	18.7	13.6	19.6
CC(1/2)	0.999	0.999	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	25% (w/v) PEG 3350, 100 mM bis-Tris, 200 mM lithium suflate