7D47

Crystal structure of SARS-CoV-2 Papain-like protease C111S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	110
Detector technology	CCD
Collection date	2020-05-22
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.00
Spacegroup name	P 3
Unit cell lengths	110.846, 110.846, 66.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.500 - 1.970
R-factor	0.1956
Rwork	0.188
R-free	0.19730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fe8
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.500	2.050
High resolution limit [Å]	1.970	1.970
Rmeas	0.085	0.890
Rpim	0.038	0.394
Number of reflections	63740	6266
<I/σ(I)>	19.55	2.16
Completeness [%]	98.8	100
Redundancy	5.1
CC(1/2)		0.684

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	283	0.1M Tris 7 , 0.2M CaOAc, 18% PEG 8000