8IG4

Crystal structure of SARS-Cov-2 main protease in complex with GC376

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-29
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	55.284, 98.621, 59.161
Unit cell angles	90.00, 108.34, 90.00

Refinement procedure

Resolution	48.800 - 1.800
R-factor	0.199178796892
Rwork	0.197
R-free	0.23991
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.904
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.800	1.890
High resolution limit [Å]	1.800	1.800
Rmerge	0.075	0.685
Number of reflections	51000	7844
<I/σ(I)>	11.7
Completeness [%]	91.2
Redundancy	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M HEPES 7.5, 20% PEG 10000