5DRM
Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dichloro-substituted, 2,5-diarylthiophene-core ligand 4,4'-thiene-2,5-diylbis(3-chlorophenol)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-01-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.106, 84.502, 58.737 |
| Unit cell angles | 90.00, 108.38, 90.00 |
Refinement procedure
| Resolution | 46.529 - 2.241 |
| R-factor | 0.1848 |
| Rwork | 0.182 |
| R-free | 0.21500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qa8 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.548 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.9_1690) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.529 | 2.320 |
| High resolution limit [Å] | 2.241 | 2.240 |
| Rmerge | 0.050 | 0.280 |
| Number of reflections | 24971 | |
| <I/σ(I)> | 22.2 | 3.5 |
| Completeness [%] | 99.6 | 95.88 |
| Redundancy | 3.7 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.3 | 294 | 15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris |
