7AMD

In situ assembly of choline acetyltransferase ligands by a hydrothiolation reaction reveals key determinants for inhibitor design

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-25
Detector	DECTRIS PILATUS3 X 2M
Wavelength(s)	0.87313
Spacegroup name	P 21 21 21
Unit cell lengths	54.614, 71.836, 169.597
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.920 - 2.250
R-factor	0.1789
Rwork	0.177
R-free	0.21040
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2fy2
RMSD bond length	0.006
RMSD bond angle	0.932
Data reduction software	XDS (Jan 26, 2018)
Data scaling software	Aimless (0.7.1)
Phasing software	PHENIX (1.14_3260)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.920	2.320
High resolution limit [Å]	2.250	2.250
Rmerge	0.092	0.438
Rmeas	0.104	0.493
Rpim	0.047	0.221
Number of reflections	32030	2939
<I/σ(I)>	11.1
Completeness [%]	99.0	99.7
Redundancy	4.3	4.4
CC(1/2)	0.996	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	10% (w/v) PEG 3350, 0.1M tris-HCl pH 8.5