6ZWE

Crystal structure of human acetylcholinesterase in complex with ((6-((2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienamido)hexyl)triphenylphosphonium bromide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9801
Spacegroup name	P 61
Unit cell lengths	211.350, 211.350, 115.900
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	78.090 - 3.000
R-factor	0.1985
Rwork	0.198
R-free	0.24230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey4
RMSD bond length	0.004
RMSD bond angle	0.871
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.090	3.107
High resolution limit [Å]	3.000	3.000
Number of reflections	59080	5885
<I/σ(I)>	20.81
Completeness [%]	99.9
Redundancy	39.8
CC(1/2)	0.999	0.933

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.5 M LiSO4, 100 mM HEPES pH7, 60 mM MgSO4