8UUU

SARS-Cov-2 papain-like protease (PLpro) with inhibitor Jun12162

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	I 41 2 2
Unit cell lengths	115.393, 115.393, 220.691
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.350 - 3.010
R-factor	0.2078
Rwork	0.206
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.501
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.350	3.190
High resolution limit [Å]	3.010	3.010
Number of reflections	15235	2404
<I/σ(I)>	17	5.1
Completeness [%]	99.7
Redundancy	25.6
CC(1/2)	0.998	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.9	277	0.2M Zinc Acetate, 0.1M BisTris pH 5.9, 12% PEG 8000