9D2K

SARS-CoV-2 Papain-like Protease (PLpro) complex with covalent inhibitor Jun13567

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 41 21 2
Unit cell lengths	112.983, 112.983, 223.834
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.890 - 2.700
R-factor	0.2104
Rwork	0.209
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.505
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.890	2.796
High resolution limit [Å]	2.700	2.700
Rmerge	0.312	3.214
Rmeas	0.325	3.380
Rpim	0.091	1.023
Number of reflections	39798	3778
<I/σ(I)>	10.9	0.7
Completeness [%]	97.9	95.47
Redundancy	11.9	9.7
CC(1/2)	0.989	0.472

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, 10% PEG 8000