8ACL

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GC-14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-05
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.9762
Spacegroup name	C 1 2 1
Unit cell lengths	97.671, 81.185, 51.658
Unit cell angles	90.00, 114.52, 90.00

Refinement procedure

Resolution	47.000 - 1.400
R-factor	0.1397
Rwork	0.138
R-free	0.17230
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]	59.940	1.520
High resolution limit [Å]	1.340	1.340
Rmerge	0.061	0.783
Rpim	0.027	0.414
Number of reflections	47649	2210
<I/σ(I)>	13.1	1.7
Completeness [%]	86.5	63
Redundancy	5.6	4.3
CC(1/2)	0.999	0.671

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