9CYB

SARS-CoV-2 PLpro in complex with inhibitor WEHI-P1

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	2020-11-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 2 21 21
Unit cell lengths	66.455, 71.073, 176.118
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.430 - 1.980
R-factor	0.1827
Rwork	0.181
R-free	0.20760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.823
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]	48.540	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.123	1.510
Rmeas	0.128	1.568
Rpim	0.035	0.421
Total number of observations	802996	54611
Number of reflections	59011	4024
<I/σ(I)>	13.4	1.9
Completeness [%]	99.9
Redundancy	13.6	13.6
CC(1/2)	0.999	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.72	281	0.2 M Sodium Succinate 10% PEG 8000 (w/v) 0.1 M trisodium citrate-citric acid pH 5.72