9MCH

Crystal structure of SARS-Cov-2 main protease in complex with Leritrelvir

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-13
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	68.250, 90.910, 102.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.190 - 1.760
R-factor	0.22178787454
Rwork	0.220
R-free	0.25521
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.263
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.190	1.810
High resolution limit [Å]	1.760	1.760
Rmerge		0.599
Number of reflections	63014	4342
<I/σ(I)>	11.3
Completeness [%]	98.9
Redundancy	11.1
CC(1/2)	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1M HEPES 7.5, 20% PEG 10000