8Q71

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GC-67

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	2023-07-16
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	44.301, 211.631, 62.947
Unit cell angles	90.00, 110.67, 90.00

Refinement procedure

Resolution	105.800 - 2.322
R-factor	0.2324
Rwork	0.227
R-free	0.29010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.792
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	105.815	2.618
High resolution limit [Å]	2.322	2.322
Rmerge	0.275	1.347
Rmeas	0.310	1.505
Rpim	0.141	0.660
Number of reflections	31387	1569
<I/σ(I)>	5.184	1.195
Completeness [%]	0.7	0.1119
Redundancy	4.8
CC(1/2)	0.976	0.462

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	0.1M MES pH6.0, 20% PEG6000, 0.2M Ammonium chloride, 0.4 M GC67