9F84
Structure of Choline O-acetyltransferase in complex with 1-Methyl-4-[2-(1-naphthyl)-2-(propylthio)ethyl]pyridinium at 1.9 Angstrom resolution
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX IV BEAMLINE BioMAX |
| Synchrotron site | MAX IV |
| Beamline | BioMAX |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-11-16 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.660, 76.766, 164.324 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.780 - 1.900 |
| R-factor | 0.1686 |
| Rwork | 0.168 |
| R-free | 0.19700 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.910 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.21_5207) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 82.160 | 1.940 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 55320 | 3496 |
| <I/σ(I)> | 12.3 | |
| Completeness [%] | 99.8 | |
| Redundancy | 8.7 | |
| CC(1/2) | 0.998 | 0.719 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M Tris-HCl pH 8.5 10 %(w/v) PEG3350 |
