8ORC

Mus Musculus Acetylcholinesterase in complex with AL237

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	2020-04-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	79.606, 112.113, 226.605
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.230 - 2.100
R-factor	0.186
Rwork	0.186
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.722
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.230	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.084	0.898
Rmeas	0.091	0.982
Rpim	0.034	0.395
Number of reflections	118925	11746
<I/σ(I)>	18.58	2.78
Completeness [%]	99.8	99.71
Redundancy	7.3	6.1
CC(1/2)	0.999	0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	277	30% (V/V) POLYETHYLENE GLYCOL 750 MONOMETHYLETHER, 100 MM HEPES