7XWP
Human Estrogen Receptor beta Ligand-binding Domain in Complex with (S)-3-(2-chloro-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-17A |
| Synchrotron site | Photon Factory |
| Beamline | BL-17A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-03-20 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.121, 89.017, 101.235 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.383 - 1.919 |
| R-factor | 0.216 |
| Rwork | 0.214 |
| R-free | 0.25510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2giu |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.478 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.340 | 1.960 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Number of reflections | 33107 | 1246 |
| <I/σ(I)> | 8.9 | 0.7 |
| Completeness [%] | 90.1 | |
| Redundancy | 6 | |
| CC(1/2) | 0.996 | 0.325 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 16-20% PEG3350, 100 mM BisTris pH6.5, 200 mM Magnesium Acetate |
