4XI3
Estrogen Receptor Alpha Ligand Binding Domain in Complex with Bazedoxifene
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 80 |
| Detector technology | CCD |
| Collection date | 2013-05-26 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 1 |
| Unit cell lengths | 53.575, 59.165, 94.144 |
| Unit cell angles | 86.76, 75.36, 63.03 |
Refinement procedure
| Resolution | 46.197 - 2.491 |
| R-factor | 0.2178 |
| Rwork | 0.215 |
| R-free | 0.26830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qxs |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.723 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.550 |
| High resolution limit [Å] | 2.490 | 2.490 |
| Rmerge | 0.453 | |
| Number of reflections | 33882 | |
| <I/σ(I)> | 2 | 0.05 |
| Completeness [%] | 97.6 | 98 |
| Redundancy | 2.2 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 298 | 33% PEG 3,350, 100 mM Tris pH 6.6, 250 mM MgCl2 |
