9DO5

SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12665

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-29
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97
Spacegroup name	I 41 2 2
Unit cell lengths	114.643, 114.643, 217.275
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.980 - 3.000
R-factor	0.2484
Rwork	0.247
R-free	0.27090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.501
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]	39.430	3.180
High resolution limit [Å]	3.000	3.000
Rmerge	0.531	1.871
Rmeas	0.550	1.890
Rpim	0.108	0.369
Number of reflections	14924	2359
<I/σ(I)>	22.7	1.5
Completeness [%]	100.0	100
Redundancy	26.4
CC(1/2)	0.962	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.9	277	200 mM zinc acetate, 0.1 M Bis-Tris pH 5.5-6.6, and 6-20% PEG 8000