9PQG

Co-crystal structure of feline coronavirus UU23 main protease with Ibuzatrelvir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-06-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	80.656, 97.754, 204.563
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.180 - 2.270
R-factor	0.2106
Rwork	0.210
R-free	0.23180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.803
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.180	2.350
High resolution limit [Å]	2.270	2.270
Rmerge	0.082	0.466
Number of reflections	75486	7428
<I/σ(I)>	7.4
Completeness [%]	100.0
Redundancy	2
CC(1/2)	0.992	0.630

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	0.2 M Ammonium sulfate, 0.1 M Bis-Tris pH 5.5, 25% PEG3350