8UUF

SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun11941

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	2023-06-23
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.92
Spacegroup name	I 41 2 2
Unit cell lengths	114.285, 114.285, 219.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.080 - 2.840
R-factor	0.2105
Rwork	0.209
R-free	0.23430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.642
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]	29.080	2.990
High resolution limit [Å]	2.840	2.840
Number of reflections	17605	2480
<I/σ(I)>	17.6
Completeness [%]	99.7
Redundancy	13.3
CC(1/2)	0.990	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	277	0.2M Zinc acetate, 0.1M Bis Tris, 10% PEG 8000