7E3D

Crystal structure of human acetylcholinesterase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-11
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1
Spacegroup name	P 31 2 1
Unit cell lengths	104.931, 104.931, 322.566
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.150 - 2.500
R-factor	0.2048
Rwork	0.203
R-free	0.24170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey4
Data reduction software	XDS
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER (1.17.1-3600)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.150	47.150	2.560
High resolution limit [Å]	2.500	11.990	2.500
Rmerge	0.137	0.037	0.703
Total number of observations	327664	3023	17648
Number of reflections	71274	770	4325
<I/σ(I)>	8.9	26.4	2
Completeness [%]	98.5	98.1	95
Redundancy	4.6	3.9	4.1
CC(1/2)	0.994	0.998	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293.15	100 mM Tris HCl buffer pH 9.0, 20 % PEG 3350, 200 mM KNO3