8AEN

Human acetylcholinesterase in complex with zinc and 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 ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-11
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.980004
Spacegroup name	P 61
Unit cell lengths	210.850, 210.850, 114.760
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	91.300 - 3.010
R-factor	0.1639
Rwork	0.162
R-free	0.19640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6zwe
RMSD bond length	0.010
RMSD bond angle	1.125
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.300	3.118
High resolution limit [Å]	3.010	3.010
Rmerge	0.078	0.604
Rmeas	0.088	0.680
Rpim	0.041	0.310
Number of reflections	57675	5746
<I/σ(I)>	13.64	2.4
Completeness [%]	99.7
Redundancy	4.6
CC(1/2)	0.997	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	1.5 M LISO4, 100 MM HEPES PH7, 60 MM MGSO4