9DNU

SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun13296

This is a non-PDB format compatible entry.

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	2024-01-24
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92
Spacegroup name	I 41 2 2
Unit cell lengths	113.666, 113.666, 220.001
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.450 - 2.300
R-factor	0.1889
Rwork	0.188
R-free	0.21210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.801
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.450	2.370
High resolution limit [Å]	2.300	2.300
Rmerge	0.119	1.800
Rmeas	0.127
Rpim	0.045	0.690
Number of reflections	32420	3130
<I/σ(I)>	15.9	1.9
Completeness [%]	100.0	100
Redundancy	14.9
CC(1/2)	0.999	0.734

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	277	200 mM zinc acetate, 0.1 M Bis-Tris pH 5.5-6.6, and 6-20% PEG 8000