8UUW

SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12145

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	115.028, 115.028, 218.357
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.830 - 3.200
R-factor	0.2708
Rwork	0.269
R-free	0.30550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.414
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]	109.180	3.420
High resolution limit [Å]	3.200	3.200
Number of reflections	12514	2233
<I/σ(I)>	4.5
Completeness [%]	99.9
Redundancy	9.6
CC(1/2)	0.931	0.434

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	0.2M Zinc Acetate, 0.1M BisTris pH 5.8, 105 PEG 8000