6BIB

1.95 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic 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	2015-10-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	37.873, 67.191, 126.576
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.069 - 1.950
R-factor	0.1875
Rwork	0.185
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5t6d
RMSD bond length	0.011
RMSD bond angle	1.162
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.070	46.070	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.160	0.057	0.873
Total number of observations		1778	11016
Number of reflections	24414	317	1711
<I/σ(I)>	9.1	23.6	2.5
Completeness [%]	100.0	99.5	100
Redundancy	6.5	5.6	6.4
CC(1/2)	0.996	0.997	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	25% w/v PEG3350, 0.1 M HEPES