9BO9

Crystal Structure of T190I SARS-CoV-2 Main Protease in Complex with GC376

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920112
Spacegroup name	P 1
Unit cell lengths	53.720, 61.780, 68.049
Unit cell angles	90.87, 109.39, 108.27

Refinement procedure

Resolution	29.670 - 1.980
R-factor	0.2036
Rwork	0.202
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.853
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.670	2.054
High resolution limit [Å]	1.980	1.980
Rmerge	0.069	1.170
Number of reflections	52496	4871
<I/σ(I)>	8.95	0.85
Completeness [%]	97.0	90.41
Redundancy	3.5	3
CC(1/2)	0.997	0.515

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	294	0.1 M Imidazole, 12% w/v Polyethylene glycol 20,000