8QDC

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3642 (compound 1 in publication)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	54.006, 98.647, 67.525
Unit cell angles	90.00, 104.42, 90.00

Refinement procedure

Resolution	54.510 - 1.770
R-factor	0.1964
Rwork	0.194
R-free	0.23910
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.843
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.510	2.000
High resolution limit [Å]	1.770	1.770
Rmerge	0.082	1.013
Rmeas	0.089
Rpim	0.034	0.404
Number of reflections	39350	1968
<I/σ(I)>	12.4	1.8
Completeness [%]	92.2	64.8
Redundancy	7	7.2
CC(1/2)	0.998	0.672

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.03 M sodium fluoride, 0.03 M sodium bromide, 0.03 M sodium iodide, 0.1 M HEPES and MOPS, 12 % PEG500MME, 6% PEG20000, 200 microM inhibitor, condition MORPHEUS B5