9CYD

SARS-CoV-2 PLpro in complex with inhibitor WEHI-P4

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 43 3 2
Unit cell lengths	156.584, 156.584, 156.584
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.520 - 2.800
R-factor	0.2419
Rwork	0.241
R-free	0.26450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.955
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21rc1_5072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.520	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.298	5.194
Rmeas	0.302	5.261
Rpim	0.048	0.828
Total number of observations	667168	95258
Number of reflections	16770	2386
<I/σ(I)>	12.9	1
Completeness [%]	100.0
Redundancy	39.8	39.9
CC(1/2)	0.999	0.585

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	277	0.3 M Sodium Malonate 6% w/v PGA-LM 0.05 mM Zinc Chloride 0.1 M Tris pH 7.6