5TN5
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the AC-ring estrogen, (1S,3aS,5S,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol
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 | 2012-07-31 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.548, 82.367, 58.619 |
| Unit cell angles | 90.00, 111.15, 90.00 |
Refinement procedure
| Resolution | 45.550 - 1.892 |
| R-factor | 0.2089 |
| Rwork | 0.207 |
| R-free | 0.23330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.528 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.930 |
| High resolution limit [Å] | 1.892 | 5.160 | 1.900 |
| Rmerge | 0.115 | 0.081 | 0.831 |
| Number of reflections | 36146 | ||
| <I/σ(I)> | 5.7 | ||
| Completeness [%] | 91.1 | 90.8 | 95.6 |
| Redundancy | 6.6 | 6.9 | 6.5 |
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 |
