8UUY

SARS-CoV-2 papain-like protease (PLpro) complex with inhibitor Jun12129

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)	1.033
Spacegroup name	I 41 2 2
Unit cell lengths	113.547, 113.547, 220.215
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.650 - 3.050
R-factor	0.2306
Rwork	0.230
R-free	0.24970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.476
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.920	3.260
High resolution limit [Å]	3.050	3.050
Number of reflections	14155	2508
<I/σ(I)>	6.8
Completeness [%]	100.0
Redundancy	26.4
CC(1/2)	0.997	0.677

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	277	0.2M Zinc Acetate, 0.1M BisTris pH 6.2, 8% PEG 8000