9PVK

SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 53

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-06
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.0006
Spacegroup name	P 65 2 2
Unit cell lengths	78.167, 78.167, 231.464
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.080 - 1.800
R-factor	0.2089
Rwork	0.207
R-free	0.24820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.422
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.290	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.045	1.244
Rmeas	0.046	1.274
Rpim	0.010	0.274
Number of reflections	39922	2311
<I/σ(I)>	41.5	3.1
Completeness [%]	100.0	100
Redundancy	20.2	20.9
CC(1/2)	1.000	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	50 mM HEPES pH = 7.0, Tryptone 2-4 % w/v and 10-16 % PEG-3350 12 mg/mL protein 1:1 drop ratio cocrystalised with weak affinity ligand then back soaked with ligand of interest