9RT3

Structure of Choline O-acetyltransferase in complex with (E)-4-(2-((2-acetamidoethyl)thio)-2-(naphthalen-1-yl)vinyl)-1-methylpyridin-1-ium

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-04-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.729
Spacegroup name	P 21 21 21
Unit cell lengths	54.756, 76.157, 164.601
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.280 - 1.800
R-factor	0.1839
Rwork	0.183
R-free	0.21170
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	0.640
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	164.600	1.840
High resolution limit [Å]	1.800	1.800
Number of reflections	64023	3805
<I/σ(I)>	13.9
Completeness [%]	98.8
Redundancy	13.6
CC(1/2)	0.998	0.643

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1 M Tris-HCl pH 8.5 10 % PEG3350