6BID

1.15 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	2015-07-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	66.107, 39.394, 61.454
Unit cell angles	90.00, 108.56, 90.00

Refinement procedure

Resolution	32.201 - 1.150
R-factor	0.1442
Rwork	0.143
R-free	0.17550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5t6d
RMSD bond length	0.007
RMSD bond angle	1.016
Data reduction software	XDS
Data scaling software	Aimless (0.5.14)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.350	33.350	1.170
High resolution limit [Å]	1.150	6.300	1.150
Rmerge	0.043	0.033	0.837
Total number of observations	172310
Number of reflections	52941	343	2610
<I/σ(I)>	12
Completeness [%]	99.2	97.8	98.3
Redundancy	3.3	3.2	3.1
CC(1/2)	0.999	0.996	0.720

Crystallization Conditions

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