6BIC

2.25 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	P 21 21 21
Unit cell lengths	37.602, 66.271, 125.283
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.136 - 2.250
R-factor	0.2205
Rwork	0.217
R-free	0.28010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5t6d
RMSD bond length	0.006
RMSD bond angle	0.815
Data reduction software	XDS
Data scaling software	Aimless (0.5.12)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.520	45.520	2.320
High resolution limit [Å]	2.250	9.000	2.250
Rmerge	0.196	0.059	1.418
Total number of observations	301166
Number of reflections	15565	304	1402
<I/σ(I)>	13.5
Completeness [%]	100.0	99.6	99.8
Redundancy	19.3	15.7	18.7
CC(1/2)	0.998	0.999	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30% w/v PEG2000 MME, 0.1 M potassium thiocyanate