9SND

Mus musculus acetylcholinesterase in complex with 2-(1H-indol-3-yl)-N-(2-methoxybenzyl)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	2018-01-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97996
Spacegroup name	P 21 21 21
Unit cell lengths	78.353, 111.104, 227.383
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.680 - 2.400
R-factor	0.209
Rwork	0.209
R-free	0.22260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.543
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]	29.680	2.480
High resolution limit [Å]	2.400	2.400
Rmerge	0.088	0.847
Rmeas	0.104
Rpim	0.055
Number of reflections	168071	11817
<I/σ(I)>	7.78	0.96
Completeness [%]	99.3	99.08
Redundancy	3.5
CC(1/2)	0.996	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	26-30 % PEG750 MME 0.1 M HEPES, pH 7.1