9BNZ

Crystal Structure of E166V SARS-CoV-2 Main Protease

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	2023-02-23
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920105
Spacegroup name	C 1 2 1
Unit cell lengths	113.737, 54.637, 45.223
Unit cell angles	90.00, 100.38, 90.00

Refinement procedure

Resolution	27.970 - 2.080
R-factor	0.2149
Rwork	0.211
R-free	0.25190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.456
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]	27.970	2.155
High resolution limit [Å]	2.080	2.080
Rmerge	0.123	1.316
Number of reflections	16409	1585
<I/σ(I)>	6.45	1.56
Completeness [%]	99.2	95.77
Redundancy	3.4	3.6
CC(1/2)	0.991	0.385

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	294	4% v/v 2-Propanol, 0.1 M BIS-TRIS propane, 20% w/v Polyethylene glycol monomethyl ether 5,000