9DOI

SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun13306

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	114.295, 114.295, 219.824
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.330 - 2.300
R-factor	0.2262
Rwork	0.225
R-free	0.24380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.565
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]	34.330	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.131	2.210
Rmeas	0.140	2.370
Rpim	0.051	0.832
Number of reflections	32720	3231
<I/σ(I)>	12.2	1.2
Completeness [%]	99.8
Redundancy	14.7
CC(1/2)	0.999	0.736

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