9M6S

Crystal structure of SARS-Cov-2 main protease E166R mutant in complex with Pomotrelvir

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 1 21 1
Unit cell lengths	46.681, 53.976, 113.935
Unit cell angles	90.00, 101.61, 90.00

Refinement procedure

Resolution	111.605 - 2.280
R-factor	0.207726252071
Rwork	0.202
R-free	0.27121
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.965
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]	111.605	2.340
High resolution limit [Å]	2.280	2.280
Rmerge		1.258
Number of reflections	25638	1912
<I/σ(I)>	6.6
Completeness [%]	100.0
Redundancy	6.2
CC(1/2)	0.672

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.12~0.21M PEG3350,20%~24%Na2SO4