11SH
Covalent stabilizer compound 12 for the interaction between 14-3-3 sigma and Estrogen receptor-alpha peptide
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-05-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97741 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 56.539, 138.214, 158.335 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 63.340 - 2.200 |
| R-factor | 0.2068 |
| Rwork | 0.205 |
| R-free | 0.23670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.800 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8 (17-JUL-2025)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 79.170 | 2.270 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.100 | 0.862 |
| Rmeas | 0.118 | |
| Rpim | 0.062 | 0.527 |
| Number of reflections | 214426 | 19264 |
| <I/σ(I)> | 11.6 | 2.2 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 6.7 | 7 |
| CC(1/2) | 0.998 | 0.762 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | 0.2M sodium acetate, 0.1M Tris Hcl pH 8.5, 30% PEG 4000 |
