8UUG

SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12303

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-23
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.92
Spacegroup name	I 41 2 2
Unit cell lengths	114.200, 114.200, 218.557
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.050 - 2.740
R-factor	0.2019
Rwork	0.200
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.577
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]	29.050	2.890
High resolution limit [Å]	2.740	2.740
Number of reflections	19362	2774
<I/σ(I)>	17.5
Completeness [%]	99.9
Redundancy	13.5
CC(1/2)	0.999	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	277	0.2M Zinc Acetate, 0.1M BisTris pH 6.3, 8% PEG 8000