7D6H

Crystal structure of the SARS-CoV-2 papain-like protease (PLPro) C112S mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 32 2 1
Unit cell lengths	82.801, 82.801, 134.408
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.100 - 1.600
R-factor	0.1624
Rwork	0.162
R-free	0.17340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6w9c
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.040	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.077	0.953
Rmeas	0.080	0.977
Rpim	0.018	0.215
Number of reflections	71014	3508
<I/σ(I)>	20.6
Completeness [%]	100.0	100
Redundancy	19.4	20.2
CC(1/2)	0.999	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	289	0.1 M acetate buffer pH 4.5, 0.8 M NaH2PO4/1.2M K2HPO4