23LW

Crystal structure of SARS-CoV-2 main protease A173V 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	48.170, 105.998, 54.449
Unit cell angles	90.00, 103.03, 90.00

Refinement procedure

Resolution	53.047 - 1.650
Rwork	0.193
R-free	0.23840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.744
Data reduction software	XDS (BUILT 20240630)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	106.000	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.068	0.710
Number of reflections	62740	3031
<I/σ(I)>	10.5	2.1
Completeness [%]	98.3
Redundancy	6.1
CC(1/2)	0.994	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	20% v/v Tacsimate pH 7.0, 0.1 M HEPES pH 7.5, 2% v/v Polyethylene glycol 200. Protein concentration 8 mg/ml.