9LYS
Crystal structure of de novo designed amantadine binding homotrimer dAIT03
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | Cu FINE FOCUS |
| Temperature [K] | 181 |
| Detector technology | PIXEL |
| Collection date | 2022-11-03 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54184 |
| Spacegroup name | P 63 |
| Unit cell lengths | 81.144, 81.144, 56.431 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.830 - 2.000 |
| R-factor | 0.2044 |
| Rwork | 0.199 |
| R-free | 0.25110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.795 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.830 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 14737 | 1443 |
| <I/σ(I)> | 8.52 | |
| Completeness [%] | 99.9 | |
| Redundancy | 3.7 | |
| CC(1/2) | 1.000 | 0.978 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 3.5 | 293.15 | 0.1 M Citric acid pH 3.5, 25% w/v Polyethylene glycol 3,350 |
