9SNJ

Mus musculus acetylcholinesterase in complex with N-(2-methoxybenzyl)-2-(1-methyl-1H-indol-3-yl)ethan-1-amine

This is a non-PDB format compatible entry.

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	2018-05-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979957
Spacegroup name	P 21 21 21
Unit cell lengths	79.493, 112.581, 227.811
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.270 - 2.300
R-factor	0.18
Rwork	0.179
R-free	0.20330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.566
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.270	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.072	0.660
Rmeas	0.085
Number of reflections	190385	14316
<I/σ(I)>	8.4	1.5
Completeness [%]	99.7
Redundancy	3.6
CC(1/2)	0.996	0.894

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	26-30 % PEG 750 MME 0.1 M HEPES pH 7.0-7.2