9MVK

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

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	2024-04-10
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9
Spacegroup name	P 1 21 1
Unit cell lengths	63.919, 106.316, 78.509
Unit cell angles	90.00, 90.51, 90.00

Refinement procedure

Resolution	33.580 - 1.970
R-factor	0.2048
Rwork	0.188
R-free	0.23090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.532
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]	33.590	2.060
High resolution limit [Å]	1.970	1.970
Rmerge	0.034	0.160
Number of reflections	72222	7366
<I/σ(I)>	9.9	4.2
Completeness [%]	97.5
Redundancy	2
CC(1/2)	0.998	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	10-20 % (w/v) PEG 3350, 0.20 M NaCl, and 0.1 M Bis-Tris methane pH 5.5