9F85

Structure of Choline O-acetyltransferase in complex with 1-Methyl-4-[2-(1-naphthyl)ethyl]pyridinium at 1.6 Angstrom resolution

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	2023-06-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	54.760, 76.353, 164.114
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.610 - 1.600
R-factor	0.1753
Rwork	0.175
R-free	0.20000
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.250
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	164.100	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	91684	4471
<I/σ(I)>	13.5
Completeness [%]	100.0
Redundancy	13.5
CC(1/2)	0.998	0.850

Crystallization Conditions

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