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 |