8AEV
Human acetylcholinesterase in complex with 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 ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-07-21 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.873127 |
Spacegroup name | P 61 |
Unit cell lengths | 211.833, 211.833, 116.634 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 46.640 - 2.890 |
R-factor | 0.1849 |
Rwork | 0.184 |
R-free | 0.20720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6zwe |
RMSD bond length | 0.010 |
RMSD bond angle | 1.169 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.640 | 2.993 |
High resolution limit [Å] | 2.890 | 2.890 |
Rmerge | 0.181 | |
Rmeas | 0.197 | |
Rpim | 0.074 | |
Number of reflections | 64879 | 4575 |
<I/σ(I)> | 8.46 | 0.58 |
Completeness [%] | 94.5 | |
Redundancy | 6.6 | |
CC(1/2) | 0.992 | 0.209 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 1.5 M LISO4, 100 MM HEPES PH7, 60 MM MGSO4 |