8UOB

SARS-CoV-2 Papain-like protease (PLpro) with Inhibitor Jun12682

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X17B1
Synchrotron site	NSLS
Beamline	X17B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-17
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.92
Spacegroup name	I 41 2 2
Unit cell lengths	115.825, 115.825, 219.317
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.740 - 2.520
R-factor	0.2083
Rwork	0.206
R-free	0.24450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.446
Data reduction software	autoPROC
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.740	2.610
High resolution limit [Å]	2.520	2.520
Rmerge	0.304
Rmeas	0.315
Number of reflections	25626	2834
<I/σ(I)>	7.61
Completeness [%]	100.0
Redundancy	15.2
CC(1/2)	0.995	0.400

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	277	Zinc Acetate, PEG 8000, Bis-Tris 6.3