8B56

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GD-9

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	2022-03-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976250
Spacegroup name	P 21 21 21
Unit cell lengths	67.833, 99.107, 102.706
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.600 - 1.823
R-factor	0.1872
Rwork	0.185
R-free	0.23140
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7mbg
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHENIX
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.602	2.033
High resolution limit [Å]	1.823	1.823
Rmerge	0.142
Number of reflections	40029	2001
<I/σ(I)>	11.4
Completeness [%]	64.1
Redundancy	13.4
CC(1/2)	0.999	0.572

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293.15	0.1 M PCTP BUFFER PH 6.0 (PCTP REPRESENTS A MIXTURE OF SODIUM PROPIONATE, SODIUM CACODYLATE TRIHYDRATE, AND BIS-TRIS PROPANE) AND 25% PEG1500