4OW0

X-Ray Structural and Biological Evaluation of a Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-Like Proteases

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	119.421, 74.388, 98.328
Unit cell angles	90.00, 104.11, 90.00

Refinement procedure

Resolution	31.787 - 2.100
R-factor	0.1775
Rwork	0.176
R-free	0.20450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mj5
RMSD bond length	0.022
RMSD bond angle	1.456
Data scaling software	HKL-2000
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.800	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.062	0.523
Number of reflections	49274
<I/σ(I)>	20.6	1.9
Completeness [%]	98.6
Redundancy	4.7	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	100 mM sodium citrate, pH 5.5, 40% (v/v) PEG 600