9OMS
X-ray structure of 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 | 124.470, 124.470, 129.900 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 44.940 - 2.400 |
| R-factor | 0.1935 |
| Rwork | 0.192 |
| R-free | 0.21890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.518 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 2.490 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.066 | 0.802 |
| Rmeas | 0.078 | 0.965 |
| Rpim | 0.042 | 0.529 |
| Number of reflections | 86340 | 8689 |
| <I/σ(I)> | 14.2 | 1.53 |
| Completeness [%] | 98.8 | 99.3 |
| Redundancy | 3.2 | 3.1 |
| CC(1/2) | 0.990 | 0.510 |
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 |
