4XBD

1.45A 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 (Orthorhombic P 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 21 21 21
Unit cell lengths	37.466, 66.907, 126.404
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.654 - 1.450
R-factor	0.1738
Rwork	0.172
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.020
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.940	45.940	1.480
High resolution limit [Å]	1.450	7.670	1.450
Rmerge	0.047	0.023	1.054
Total number of observations	371208	2621	19453
Number of reflections	57354
<I/σ(I)>	18.9	62.6	1.8
Completeness [%]	100.0	99.6	100
Redundancy	6.5	5.6	6.5
CC(1/2)	1.000	0.999	0.635

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% w/v PEG3350, 200 mM sodium thiocyanate