9OMT
X-ray structure of paraoxon (POX)-inhibited human acetylcholinesterase (hAChE) in complex with bis-oxime reactivator LG-1922
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-04-04 |
| Detector | DECTRIS PILATUS3 X 6M |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 31 |
| Unit cell lengths | 124.367, 124.367, 128.389 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 49.661 - 2.704 |
| R-factor | 0.1976 |
| Rwork | 0.196 |
| R-free | 0.23330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.651 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11_2567) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 2.800 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.070 | 1.229 |
| Rmeas | 0.080 | |
| Rpim | 0.038 | 0.664 |
| Number of reflections | 56220 | 5754 |
| <I/σ(I)> | 15.2 | 1.16 |
| Completeness [%] | 92.7 | 95.3 |
| Redundancy | 3.4 | 3.4 |
| CC(1/2) | 0.983 | 0.443 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 283 | 100 mM potassium nitrate, 100 mM HEPES pH 7.5, 11 % PEG 3350 |
