9Z0C

SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 7

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	2025-07-02
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.0
Spacegroup name	P 65 2 2
Unit cell lengths	77.784, 77.784, 231.185
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.860 - 1.900
R-factor	0.2103
Rwork	0.208
R-free	0.25180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.003
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]	46.240	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.083	1.169
Rmeas	0.084	1.196
Rpim	0.018	0.302
Number of reflections	33562	60126
<I/σ(I)>	31.7	3
Completeness [%]	99.9	98.6
Redundancy	37.5
CC(1/2)	1.000	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	10-16 % PEG-3350, 2-4% Tryptone, 50 mM HEPES pH = 7.0 1:1 drop ratio corcrystal:14 mg/mL protein incubated with 10 mM ligand 1 h before drop set up