8A65
Small molecule stabilizer (compound 3) for FOXO1 and 14-3-3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-11-11 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.033220 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 81.879, 112.144, 62.632 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.470 - 1.600 |
| R-factor | 0.16803 |
| Rwork | 0.167 |
| R-free | 0.19290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4jc3 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.588 |
| Data reduction software | HKL-2000 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.470 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Number of reflections | 518652 | 1881 |
| <I/σ(I)> | 55.7 | |
| Completeness [%] | 100.0 | |
| Redundancy | 13.5 | |
| CC(1/2) | 1.000 | 0.997 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.095 M HEPES pH 7.3, 0.19 M CaCl2, 5% glycerol, 25% PEG 400 |
