8ZSE

Crystal Structure of SARS CoV-2 Papain-like Protease PLpro-C111S in Complex with GZNL-2002

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97918
Spacegroup name	P 41 2 2
Unit cell lengths	95.180, 95.180, 232.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.630 - 2.800
R-factor	0.2114
Rwork	0.209
R-free	0.25710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cjm
RMSD bond length	0.010
RMSD bond angle	1.166
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.080	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.078	0.256
Rmeas	0.093	0.307
Rpim	0.051	0.166
Number of reflections	26015	3765
<I/σ(I)>	8.9
Completeness [%]	96.8	98
Redundancy	3.2	3.1
CC(1/2)	0.975	0.935

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.05 M Zinc acetate dihydrate, 20% w/v Polyethylene glycol 3,350