28BC

Crystal structure of SARS-CoV-2 Papain-Like protease (PLpro) C111S mutant with active-site phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	Excillum MetalJet D2+ 70 kV
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-18
Detector	DECTRIS PILATUS3 R 1M
Wavelength(s)	1.3477
Spacegroup name	P 32 2 1
Unit cell lengths	81.998, 81.998, 134.893
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.230 - 1.920
R-factor	0.1581
Rwork	0.157
R-free	0.18160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.697
Data reduction software	XDS (Jan 19, 2025 (BUILT=20250714))
Data scaling software	XDS (Jan 19, 2025 (BUILT=20250714))
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.040
High resolution limit [Å]	1.920	1.920
Rmerge	0.103	0.533
Number of reflections	40422	6264
<I/σ(I)>	24.63	4.63
Completeness [%]	99.5	97.2
Redundancy	12.99
CC(1/2)	0.999	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1 M Tris-HCl (pH 8.0), 0.8 M NaH2PO4, and 1.2 M K2HPO4