23MC

Crystal structure of SARS-CoV-2 main protease M49I 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	48.465, 106.412, 54.070
Unit cell angles	90.00, 103.12, 90.00

Refinement procedure

Resolution	52.715 - 1.870
Rwork	0.174
R-free	0.21490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.523
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]	53.210	1.910
High resolution limit [Å]	1.870	1.870
Rmerge	0.094	0.952
Number of reflections	40429	2693
<I/σ(I)>	12.8	2.2
Completeness [%]	91.9
Redundancy	6.6
CC(1/2)	0.998	0.691

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	2% v/v TacsimateTM pH 6.0, 0.1 M BIS-TRIS pH 6.5, 20% w/v Polyethylene glycol 3,350