4XBC

1.60 A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (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	2012-11-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 65 2 2
Unit cell lengths	121.853, 121.853, 51.498
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.854 - 1.600
R-factor	0.1639
Rwork	0.163
R-free	0.17470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.234
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER (2.5.3)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.280	46.280	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.166	0.043	1.692
Total number of observations	579016	3544	24787
Number of reflections	30219
<I/σ(I)>	16.3	53.3	2
Completeness [%]	100.0	99.2	100
Redundancy	19.2	15	16.9
CC(1/2)	0.999	0.999	0.711

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	20% (w/v) PEG3350, 200 mM ammonium citrate