8C1Y
Small molecule stabilizer for 14-3-3/ChREBP (Cmd 30)
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 | 2021-08-09 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.033220 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 81.626, 111.651, 62.827 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.510 - 1.800 |
| R-factor | 0.19091 |
| Rwork | 0.189 |
| R-free | 0.22280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.857 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (8.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.510 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Number of reflections | 26659 | 1571 |
| <I/σ(I)> | 18.8 | |
| Completeness [%] | 98.9 | |
| Redundancy | 13.2 | |
| CC(1/2) | 0.999 | 0.635 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.095 M HEPES pH = 7.5 27% PEG400 0.19 M CaCl2 5% glycerol |
