9F6R
Crystal structure of human acetylcholinesterase in complex with the uncharged hybrid reactivator quinoline-3-hydroxy-pyridinaldoxime
This is a non-PDB format compatible entry.
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 | 2023-02-27 |
| Detector | DECTRIS EIGER2 S 16M |
| Wavelength(s) | 0.8856 |
| Spacegroup name | P 61 |
| Unit cell lengths | 210.738, 210.738, 114.799 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 68.980 - 2.750 |
| R-factor | 0.1962 |
| Rwork | 0.196 |
| R-free | 0.21700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.574 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.1_5286) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 182.500 | 2.810 |
| High resolution limit [Å] | 2.750 | 2.750 |
| Rmerge | 0.085 | 1.383 |
| Rmeas | 0.098 | 1.600 |
| Rpim | 0.061 | 0.791 |
| Number of reflections | 74648 | 4506 |
| <I/σ(I)> | 13.6 | 0.9 |
| Completeness [%] | 98.9 | 97.4 |
| Redundancy | 4.3 | 3.9 |
| CC(1/2) | 0.998 | 0.413 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 1.5 M LiSO4, 100 mM HEPES pH 7.5, 60 mM MgSO4 |
