9BNU

Crystal Structure of T190I SARS-CoV-2 Main Protease

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	2023-07-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.919764
Spacegroup name	C 1 2 1
Unit cell lengths	114.412, 53.995, 44.582
Unit cell angles	90.00, 101.06, 90.00

Refinement procedure

Resolution	33.970 - 1.550
R-factor	0.195
Rwork	0.193
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.848
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]	33.970	1.607
High resolution limit [Å]	1.550	1.550
Rmerge	0.102	1.288
Number of reflections	38532	3776
<I/σ(I)>	9.05	0.99
Completeness [%]	99.5	98.46
Redundancy	6.3	6
CC(1/2)	0.998	0.506

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 monomethyl ether 5,000