4YOI

Structure of HKU4 3CLpro bound to non-covalent inhibitor 1A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-06-12
Detector	PSI PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	57.811, 87.992, 113.956
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.862 - 1.820
R-factor	0.1749
Rwork	0.173
R-free	0.20940
RMSD bond length	0.007
RMSD bond angle	1.098
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.820
Number of reflections	53467
<I/σ(I)>	31.86
Completeness [%]	99.2
Redundancy	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293.15	15% PEG-3350, 2% tacsimate, 5% isopropanol, 0.1 M imidazole pH 6