23ME

Crystal structure of SARS-CoV-2 main protease M49I/M165T mutant in complex with leritrelvir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97923
Spacegroup name	P 1 21 1
Unit cell lengths	48.427, 106.197, 54.289
Unit cell angles	90.00, 103.17, 90.00

Refinement procedure

Resolution	53.098 - 2.000
Rwork	0.164
R-free	0.21970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.520
Data reduction software	XDS (BUILT 20240630)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.100	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.105	1.260
Number of reflections	32890	2503
<I/σ(I)>	16.7	2.3
Completeness [%]	91.3
Redundancy	6.5
CC(1/2)	0.998	0.772

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.2 M Magnesium chloride hexahydrate, 20% w/v Polyethylene glycol 3,350