8YX2

Crystal Structure of SARS CoV-2 Papain-like Protease PLpro-C111S in Complex with GZNL-P4

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	2023-05-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	60.632, 98.322, 145.686
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.840 - 2.310
R-factor	0.206
Rwork	0.203
R-free	0.25630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cjm
RMSD bond length	0.014
RMSD bond angle	1.408
Data reduction software	autoXDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.840	2.393
High resolution limit [Å]	2.310	2.310
Rmerge	0.047	0.248
Rmeas	0.067	0.351
Rpim	0.047	0.248
Number of reflections	35393	3790
<I/σ(I)>	6.24	2.37
Completeness [%]	90.1	98.39
Redundancy	2	2
CC(1/2)	0.997	0.933

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.2 M Lithium sulfate monohydrate, 0.1M HEPES pH7.5, 25% w/v PEG 3350