4YOJ

HKU4 3CLpro bound to non-covalent inhibitor 2A

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	57.932, 88.343, 112.876
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.300 - 1.900
R-factor	0.1624
Rwork	0.160
R-free	0.20930
RMSD bond length	0.008
RMSD bond angle	1.172
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]	26.300
High resolution limit [Å]	1.900
Number of reflections	46594
<I/σ(I)>	25.3
Completeness [%]	99.9
Redundancy	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293.15	18% PEG-3350, 5% tacsimate, 0.2 M ammonium sulfate, 0.1 M Bis-Tris pH 5.5