9LZQ

Crystal structure of SARS main protease in complex with Ibuzatrelvir 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	2024-06-15
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979183
Spacegroup name	P 1
Unit cell lengths	55.115, 60.358, 68.168
Unit cell angles	93.14, 102.50, 108.54

Refinement procedure

Resolution	28.360 - 2.050
R-factor	0.219960902095
Rwork	0.219
R-free	0.24768
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.993
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]	65.960	2.100
High resolution limit [Å]	2.050	2.050
Rmerge	0.092	0.494
Number of reflections	49370	3577
<I/σ(I)>	8
Completeness [%]	97.7
Redundancy	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1M Hepes pH7.5, 10% PEG8000, 8% Ethylene glycol