9MW4

Co-crystal structure of feline coronavirus UU23 main protease with Pfizer intravenous compound PF-00835231

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	2024-11-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9
Spacegroup name	P 43 2 2
Unit cell lengths	77.193, 77.193, 149.563
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.520 - 1.500
R-factor	0.1573
Rwork	0.157
R-free	0.17580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.410
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.520	1.550
High resolution limit [Å]	1.500	1.500
Rmerge	0.019	0.211
Number of reflections	73062	7193
<I/σ(I)>	23.5	3.1
Completeness [%]	100.0
Redundancy	23.5
CC(1/2)	0.998	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.2 M Calcium acetate hydrate, 0.1 M sodium cacodylate trihydrate pH 6.5, 40% PEG 300