8IHO

Crystal structures of SARS-CoV-2 papain-like protease in complex with covalent inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	118.629, 137.350, 59.571
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 - 2.550
R-factor	0.2568
Rwork	0.254
R-free	0.30470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.659
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.780	2.690
High resolution limit [Å]	2.550	2.550
Rmerge	0.144	1.020
Rmeas	0.151
Rpim	0.046	0.333
Total number of observations	352262	46644
Number of reflections	32601	4674
<I/σ(I)>	12.9	2.4
Completeness [%]	99.9
Redundancy	10.8	10
CC(1/2)	0.997	0.721

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M sodium bromide, 20% w/v PEG 3350