8EUA

Structure of SARS-CoV2 PLpro bound to a covalent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	I 41 2 2
Unit cell lengths	112.330, 112.330, 217.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.050 - 3.100
R-factor	0.1945
Rwork	0.191
R-free	0.25340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wx4
RMSD bond length	0.008
RMSD bond angle	1.786
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.050	39.050	3.180
High resolution limit [Å]	3.100	13.860	3.100
Rmerge	0.436	0.051	7.050
Rmeas	0.445	0.052	7.200
Total number of observations	333876
Number of reflections	13010	170	924
<I/σ(I)>	10.91	48.86	1.25
Completeness [%]	99.8	92.9	99.8
Redundancy	25.663	21.218	24.488
CC(1/2)	0.998	1.000	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	PEG 3350, CaCl2, CdCl2 and CoCl3