9SCK

Structure of Carnitine-O-acetyltransferase in complex with 6-benzyl-2-(naphthalen-1-yl)thieno[2,3-c]pyridin-6-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	57.868, 84.911, 137.763
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.600 - 1.400
R-factor	0.1462
Rwork	0.145
R-free	0.16760
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.824
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]	47.820	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.120	0.648
Number of reflections	133946	6467
<I/σ(I)>	9
Completeness [%]	99.9
Redundancy	11.9
CC(1/2)	0.996	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	20% (w/v) PEG 2000, 50 mM Bis-Tris propane pH 6.0, 20% (v/v) glycerol