8UUH

SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12199

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-07
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92
Spacegroup name	I 41 2 2
Unit cell lengths	114.713, 114.713, 218.719
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.670 - 2.800
R-factor	0.2285
Rwork	0.227
R-free	0.26230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.530
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]	101.590	2.950
High resolution limit [Å]	2.800	2.800
Number of reflections	18424	2643
<I/σ(I)>	9.5
Completeness [%]	100.0
Redundancy	26.7
CC(1/2)	0.997	0.581

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	0.2M Zinc Acetate, 0.1M Bis Tris pH 6.0, 10% PEG 8000