9BO2

Crystal Structure of A173V/L50F 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	2023-11-30
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920085
Spacegroup name	C 1 2 1
Unit cell lengths	115.843, 54.332, 44.744
Unit cell angles	90.00, 101.29, 90.00

Refinement procedure

Resolution	34.160 - 1.910
R-factor	0.2057
Rwork	0.204
R-free	0.24420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.517
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]	34.160	1.978
High resolution limit [Å]	1.910	1.910
Number of reflections	21311	2083
<I/σ(I)>	5.65	0.97
Completeness [%]	99.7	98.39
Redundancy	6.9	7.1
CC(1/2)	0.992	0.459

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	0.2 M L-Proline, 0.1 M HEPES, 24% w/v Polyethylene glycol 1,500