7P1N

Crystal structure of human acetylcholinesterase in complex with (2R,3R,4S,5S,6R)-2-{4-[1-(4-{5-hydroxy-6-[(E)-(hydroxyimino)methyl]pyridin-2-yl}butyl)-1H-1,2,3-triazol-4-yl]butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 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	2018-08-03
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.8731
Spacegroup name	P 61
Unit cell lengths	212.290, 212.290, 116.085
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	78.330 - 2.950
Rwork	0.172
R-free	0.20470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey4
RMSD bond length	0.009
RMSD bond angle	1.093
Data reduction software	MOSFLM (1.19.2_4158)
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.330	3.055
High resolution limit [Å]	2.950	2.950
Rmerge	0.092	0.605
Number of reflections	62748	6237
<I/σ(I)>	16.27	2.85
Completeness [%]	99.9
Redundancy	7.6
CC(1/2)	0.998	0.915

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.5 M LiSO4, 100 mM HEPES pH7, 60 mM MgSO4