7SKR

BtSCoV-Rf1.2004 Papain-Like protease bound to the non-covalent inhibitor 37

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2020-12-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 64 2 2
Unit cell lengths	176.306, 176.306, 79.834
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.620 - 2.890
R-factor	0.2028
Rwork	0.201
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e9s
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.950
High resolution limit [Å]	2.890	2.900
Rpim		0.273
Number of reflections	16643	811
<I/σ(I)>	15.5
Completeness [%]	99.5
Redundancy	13.7
CC(1/2)	0.982	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		279	0.1 M Tris-HCl pH 8.5, 0.6M sodium fluoride