4IV4
Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 5b
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 | 2011-12-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.356, 80.508, 58.192 |
| Unit cell angles | 90.00, 109.84, 90.00 |
Refinement procedure
| Resolution | 39.904 - 2.300 |
| R-factor | 0.1967 |
| Rwork | 0.193 |
| R-free | 0.23690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qa8 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.506 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((phenix.refine: 1.7.1_743)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.340 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Number of reflections | 21076 | |
| <I/σ(I)> | 12.72 | 2.83 |
| Completeness [%] | 99.1 | 95.2 |
| Redundancy | 9.9 | 10.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.3 | 294 | 15% PEG 3350, 0.05M magnesium chloride, 0.067M sodium chloride, 0.1M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K |
