8AEV

Human acetylcholinesterase in complex with N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium

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	2017-07-21
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.873127
Spacegroup name	P 61
Unit cell lengths	211.833, 211.833, 116.634
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.640 - 2.890
R-factor	0.1849
Rwork	0.184
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6zwe
RMSD bond length	0.010
RMSD bond angle	1.169
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.640	2.993
High resolution limit [Å]	2.890	2.890
Rmerge	0.181
Rmeas	0.197
Rpim	0.074
Number of reflections	64879	4575
<I/σ(I)>	8.46	0.58
Completeness [%]	94.5
Redundancy	6.6
CC(1/2)	0.992	0.209

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	1.5 M LISO4, 100 MM HEPES PH7, 60 MM MGSO4