7E3H

Crystal structure of human acetylcholinesterase in complex with donepezil

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2019-07-18
Detector	RAYONIX MX-225
Wavelength(s)	1
Spacegroup name	P 31 2 1
Unit cell lengths	105.105, 105.105, 322.150
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.200 - 2.450
R-factor	0.1953
Rwork	0.194
R-free	0.22420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey7
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]	47.200	47.200	2.500
High resolution limit [Å]	2.450	12.250	2.450
Rmerge	0.122	0.034	0.954
Total number of observations	1708002	13049	102213
Number of reflections	77020	735	4521
<I/σ(I)>	23.9	65.5	4.1
Completeness [%]	100.0	98.5	100
Redundancy	22.2	17.8	22.6
CC(1/2)	0.999	0.999	0.949

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