9BOD

Crystal Structure of E166V/L50F 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-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979330
Spacegroup name	C 1 2 1
Unit cell lengths	112.481, 52.614, 45.942
Unit cell angles	90.00, 103.04, 90.00

Refinement procedure

Resolution	54.790 - 1.910
R-factor	0.202
Rwork	0.200
R-free	0.24110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.614
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]	54.790	1.978
High resolution limit [Å]	1.910	1.910
Rmerge	0.143	1.699
Number of reflections	20145	2040
<I/σ(I)>	7.87	1
Completeness [%]	98.2	99.76
Redundancy	6.2	6.2
CC(1/2)	0.997	0.354

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	294	0.1 M BICINE, 15% w/v Polyethylene glycol 1,500