7QAK

Mus Musculus Acetylcholinesterase in complex with 7-[(4-{[benzyl(methyl)amino]methyl}benzyl)oxy]-4-(hydroxymethyl)-2H-chromen-2-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9797
Spacegroup name	P 21 21 21
Unit cell lengths	78.453, 112.710, 226.704
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.020 - 2.600
R-factor	0.190581423579
Rwork	0.190
R-free	0.22362
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1j06
RMSD bond length	0.003
RMSD bond angle	0.695
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.020	2.693
High resolution limit [Å]	2.600	2.600
Rmerge	0.074	0.585
Number of reflections	62618	6183
<I/σ(I)>	20.13
Completeness [%]	99.6
Redundancy	6.7
CC(1/2)	0.997	0.989

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	30% (v/v) polyethylene glycol 750 monomethylether, 100 mM HEPES, pH 7.1