23ML

Crystal structure of SARS-CoV-2 main protease Q189K 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	48.613, 105.889, 54.291
Unit cell angles	90.00, 103.24, 90.00

Refinement procedure

Resolution	52.945 - 2.160
Rwork	0.192
R-free	0.25330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.708
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]	52.945	2.230
High resolution limit [Å]	2.160	2.160
Rmerge	0.156	1.737
Number of reflections	26951	2489
<I/σ(I)>	12	2.2
Completeness [%]	93.8
Redundancy	6.2
CC(1/2)	0.994	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	1.0 M Ammonium sulfate, 0.1 M HEPES pH 7.0, 0.5% w/v Polyethylene glycol 8,000