8IG5

Crystal structure of SARS 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
Unit cell lengths	55.123, 61.575, 67.902
Unit cell angles	92.05, 102.83, 109.30

Refinement procedure

Resolution	35.928 - 2.170
R-factor	0.214009498664
Rwork	0.212
R-free	0.24345
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.020
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]	57.170	2.290
High resolution limit [Å]	2.170	2.170
Rmerge	0.044	0.404
Number of reflections	40341	4665
<I/σ(I)>	14.5
Completeness [%]	93.2
Redundancy	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Hepes pH7.5, 10% PEG8000, 8% Ethylene glycol