8ACD

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GA-17S

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 EIGER2 S 16M
Wavelength(s)	0.9762
Spacegroup name	C 1 2 1
Unit cell lengths	98.224, 82.377, 51.662
Unit cell angles	90.00, 114.84, 90.00

Refinement procedure

Resolution	46.880 - 1.390
R-factor	0.1473
Rwork	0.145
R-free	0.18370
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7l5d
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]	46.880	1.450
High resolution limit [Å]	1.320	1.320
Rmerge	0.057	0.985
Rpim	0.024	0.528
Number of reflections	54908	2513
<I/σ(I)>	14.9	1.3
Completeness [%]	82.8	50.6
Redundancy	6.7	4.4
CC(1/2)	0.999	0.537

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING 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