9JGT

Crystal structure of HCoV 229E main protease in complex with Ibuzatrelvir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-13
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979183
Spacegroup name	P 1 21 1
Unit cell lengths	53.572, 75.578, 77.770
Unit cell angles	90.00, 91.20, 90.00

Refinement procedure

Resolution	37.800 - 1.780
R-factor	0.186600266565
Rwork	0.185
R-free	0.21556
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.850
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]	77.750	1.830
High resolution limit [Å]	1.780	1.780
Rmerge	0.078	0.358
Number of reflections	59062	4139
<I/σ(I)>	15.8
Completeness [%]	99.3
Redundancy	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	18% PEG 6000, 10% DMSO, 14% MPD, 0.1M Tris-HCL, pH 8.5