8AEN
Human acetylcholinesterase in complex with zinc and N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-03-11 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.980004 |
Spacegroup name | P 61 |
Unit cell lengths | 210.850, 210.850, 114.760 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 91.300 - 3.010 |
R-factor | 0.1639 |
Rwork | 0.162 |
R-free | 0.19640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6zwe |
RMSD bond length | 0.010 |
RMSD bond angle | 1.125 |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 91.300 | 3.118 |
High resolution limit [Å] | 3.010 | 3.010 |
Rmerge | 0.078 | 0.604 |
Rmeas | 0.088 | 0.680 |
Rpim | 0.041 | 0.310 |
Number of reflections | 57675 | 5746 |
<I/σ(I)> | 13.64 | 2.4 |
Completeness [%] | 99.7 | |
Redundancy | 4.6 | |
CC(1/2) | 0.997 | 0.865 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 1.5 M LISO4, 100 MM HEPES PH7, 60 MM MGSO4 |