5DGJ

1.0A resolution structure of Norovirus 3CL protease in complex an oxadiazole-based, cell permeable macrocyclic (20-mer) 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	2015-04-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	65.169, 41.176, 61.679
Unit cell angles	90.00, 109.36, 90.00

Refinement procedure

Resolution	32.202 - 1.000
R-factor	0.1432
Rwork	0.143
R-free	0.15440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ur9
RMSD bond length	0.007
RMSD bond angle	1.033
Data reduction software	XDS
Data scaling software	Aimless (0.5.8)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.210	34.210	1.020
High resolution limit [Å]	1.000	5.480	1.000
Rmerge	0.047	0.062	0.474
Total number of observations	261523	1888	8037
Number of reflections	82788
<I/σ(I)>	12.1	26.4	1.9
Completeness [%]	99.5	99.8	90.7
Redundancy	3.2	3.5	2.2
CC(1/2)	0.994	0.957	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	30% v/v Pentaerythritol ethoxylate (15/4 EO/OH), 0.05 M BIS-TRIS, 0.05 M ammonium sulfate