9OR4

Crystal structure of SARS-CoV2 PLpro in complex with a covalent inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE 7B2
Synchrotron site	CHESS
Beamline	7B2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-20
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9686
Spacegroup name	P 1 21 1
Unit cell lengths	49.874, 169.302, 53.036
Unit cell angles	90.00, 118.07, 90.00

Refinement procedure

Resolution	46.800 - 2.430
R-factor	0.229
Rwork	0.227
R-free	0.26630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.782
Data reduction software	XDS ((1.21.2_5419: ???))
Data scaling software	XSCALE ((1.21.2_5419: ???))
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.800	2.520
High resolution limit [Å]	2.430	2.430
Rmerge	0.089	0.581
Number of reflections	28731	4597
<I/σ(I)>	17.91	3.48
Completeness [%]	98.4	97.83
Redundancy	14.09	13.99
CC(1/2)	0.990	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	25-32% PEG 3350, 0.1-0.38M K/Na tartrate tetrahydrate, 0.1M Bis-Tris propane, pH 7.5