4YOG

HKU4-3CLpro bound to non-covalent inhibitor 3B

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	57.799, 87.534, 112.991
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.600 - 2.000
R-factor	0.1699
Rwork	0.168
R-free	0.21110
RMSD bond length	0.007
RMSD bond angle	1.086
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]	28.600
High resolution limit [Å]	2.000
Number of reflections	39549
<I/σ(I)>	16.5
Completeness [%]	97.3
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	20% PEG-3350, 0.2 M ammonium acetate, 0.1 M Bis-Tris pH 5.5