23LZ

Crystal structure of SARS-CoV-2 main protease G143S 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 21 21 2
Unit cell lengths	67.395, 207.650, 104.052
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.604 - 1.970
Rwork	0.205
R-free	0.24680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.543
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]	93.010	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.213	1.220
Number of reflections	115699	5581
<I/σ(I)>	13.9	2.2
Completeness [%]	99.9
Redundancy	12.5
CC(1/2)	0.998	0.462

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1 M Tris pH 8.5, 3.0 M Sodium chloride