8UUV

SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12197

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	2023-03-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	I 41 2 2
Unit cell lengths	114.212, 114.212, 218.533
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.050 - 3.010
R-factor	0.203
Rwork	0.202
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.480
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	3.190
High resolution limit [Å]	3.010	3.010
Number of reflections	14671	2235
<I/σ(I)>	19.1
Completeness [%]	99.3
Redundancy	25.5
CC(1/2)	0.999	0.975

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	277	0.2M Zinc Acetate, 0.1M BisTris pH 6.4, 8% PEG 8000