9BO1

Crystal Structure of T190I 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	2023-01-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920105
Spacegroup name	P 21 21 21
Unit cell lengths	68.006, 100.111, 104.136
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.070 - 1.960
R-factor	0.2088
Rwork	0.207
R-free	0.24750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.731
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]	52.070	2.030
High resolution limit [Å]	1.960	1.960
Number of reflections	51418	4942
<I/σ(I)>	7.31	0.99
Completeness [%]	99.7	98.02
Redundancy	13.2	13.6
CC(1/2)	0.994	0.461

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	294	0.1 M BIS-TRIS, 20% w/v Polyethylene glycol 1,500