9BO3

Crystal Structure of E166V SARS-CoV-2 Main Protease in Complex with Compound Mpro61

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	2023-06-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920105
Spacegroup name	C 1 2 1
Unit cell lengths	115.044, 53.668, 44.900
Unit cell angles	90.00, 101.28, 90.00

Refinement procedure

Resolution	44.030 - 2.780
R-factor	0.241
Rwork	0.238
R-free	0.28730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.511
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]	44.030	2.879
High resolution limit [Å]	2.780	2.780
Rmerge		1.570
Number of reflections	6890	669
<I/σ(I)>	5.95	1
Completeness [%]	99.6	97.66
Redundancy	6	5.5
CC(1/2)	0.983	0.423

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	294	10% v/v 2-Propanol, 0.1 M BICINE, 30% w/v Polyethylene glycol 1,500