8YX4

Crystal Structure of SARS CoV-2 Papain-like Protease PLpro-C111S in Complex with GZNL-P31

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-20
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97918
Spacegroup name	I 41 2 2
Unit cell lengths	112.480, 112.480, 219.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.240 - 2.280
R-factor	0.1962
Rwork	0.194
R-free	0.23280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cjm
RMSD bond length	0.014
RMSD bond angle	1.311
Data reduction software	autoXDS
Data scaling software	XDS
Phasing software	PHASES
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.240	2.362
High resolution limit [Å]	2.280	2.280
Number of reflections	32552	3192
<I/σ(I)>	7.84	1.49
Completeness [%]	99.9	99.91
Redundancy	2	2
CC(1/2)	0.998	0.596

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	5 mM CoCl2.6H2O, 5 mM NiCl2.6H2O, 5 mM CdCl2.H2O, 5 mM MgCl2.6H2O, 0.1 M HEPES pH 7.5, 12% w/v PEG 3350