7P1P

Crystal structure of human acetylcholinesterase in complex with (E)-3-hydroxy-6-(3-(4-(4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butyl)-1H-1,2,3-triazol-1-yl)propyl)picolinaldehyde oxime

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-04
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.8731
Spacegroup name	P 61
Unit cell lengths	211.863, 211.863, 116.269
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	91.740 - 3.030
R-factor	0.1923
Rwork	0.190
R-free	0.22160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey4
RMSD bond length	0.010
RMSD bond angle	1.213
Data reduction software	MOSFLM (1.17.1_3660)
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.740	3.138
High resolution limit [Å]	3.030	3.030
Rmerge	0.108
Rmeas	0.116
Number of reflections	57768	5756
<I/σ(I)>	13.06
Completeness [%]	99.9
Redundancy	7.4
CC(1/2)	0.999	0.933

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.5 M LiSO4, 100 mM HEPES, 60 mM MgSO4