9LNS
Crystal structure of de novo designed amantadine induced homotrimer dAIT17
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | Cu FINE FOCUS |
| Temperature [K] | 181 |
| Detector technology | PIXEL |
| Collection date | 2024-03-23 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1 |
| Spacegroup name | P 41 3 2 |
| Unit cell lengths | 79.159, 79.159, 79.159 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.990 - 1.500 |
| R-factor | 0.2012 |
| Rwork | 0.198 |
| R-free | 0.23310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.339 |
| 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] | 27.990 | 1.550 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Number of reflections | 14121 | 1374 |
| <I/σ(I)> | 22.56 | |
| Completeness [%] | 99.7 | |
| Redundancy | 3.7 | |
| CC(1/2) | 1.000 | 0.665 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293.15 | 0.1 M Sodium citrate tribasic dihydrate pH 5.5, 22% w/v Polyethylene glycol 1,000 |
