6FSE

Mus musculus acetylcholinesterase in complex with 1-(4-(4-Ethylpiperazin-1-yl)piperidin-1-yl)-2-((4'-methoxy-[1,1'-biphenyl]-4-yl)oxy)ethanone dihydrochloride (15)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.3
Synchrotron site	BESSY
Beamline	14.3
Temperature [K]	273.15
Detector technology	CCD
Collection date	2016-11-08
Detector	RAYONIX SX-165mm
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	79.525, 111.885, 226.535
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.131 - 2.700
R-factor	0.2044
Rwork	0.204
R-free	0.24300
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1j06
RMSD bond length	0.005
RMSD bond angle	0.606
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.131	2.796
High resolution limit [Å]	2.700	2.700
Rmerge	0.098	0.600
Rmeas	0.107	0.651
Number of reflections	55911	5509
<I/σ(I)>	14.6	3.13
Completeness [%]	99.0	99
Redundancy	6.6	6.7
CC(1/2)	0.998	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	PEG 750, Hepes buffer