9DO3

SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun13317

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	113.088, 113.088, 219.665
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.520 - 2.500
R-factor	0.2132
Rwork	0.212
R-free	0.23330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.618
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]	33.520	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.119	2.490
Rmeas	0.127	2.660
Rpim	0.045	0.943
Number of reflections	25066	2758
<I/σ(I)>	14.2	1.2
Completeness [%]	100.0	100
Redundancy	15.2
CC(1/2)	0.999	0.657

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	200 mM zinc acetate, 0.1 M Bis-Tris pH 5.5-6.6, and 6-20% PEG 8000