5TG1

1.40 A resolution structure of Norovirus 3CL protease in complex with the a m-chlorophenyl substituted macrocyclic inhibitor (17-mer)

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	2015-06-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	64.397, 36.495, 61.474
Unit cell angles	90.00, 112.50, 90.00

Refinement procedure

Resolution	31.829 - 1.400
R-factor	0.1448
Rwork	0.142
R-free	0.19190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ur9
RMSD bond length	0.009
RMSD bond angle	1.035
Data reduction software	XDS
Data scaling software	Aimless (0.5.9)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX (dev_2075)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.830	31.830	1.420
High resolution limit [Å]	1.400	7.540	1.400
Rmerge	0.048	0.031	0.691
Total number of observations	83610
Number of reflections	25218
<I/σ(I)>	13.4
Completeness [%]	96.8	97.8	95.3
Redundancy	3.3	3.1	3.2
CC(1/2)	0.998	0.998	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30% (w/v) PEG 2000 MME, 150 potassium bromide