4PPS
Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with an A-CD ring estrogen derivative
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-12-18 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.106, 84.191, 58.480 |
| Unit cell angles | 90.00, 108.35, 90.00 |
Refinement procedure
| Resolution | 33.541 - 1.929 |
| R-factor | 0.1779 |
| Rwork | 0.177 |
| R-free | 0.20180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qa8 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.614 |
| 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] | 33.541 | 2.000 |
| High resolution limit [Å] | 1.929 | 1.929 |
| Rmerge | 0.050 | 0.450 |
| Number of reflections | 38369 | |
| <I/σ(I)> | 27.7 | 2.1 |
| Completeness [%] | 98.7 | 89.1 |
| Redundancy | 3.5 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.3 | 294 | 15% PEG3350, 0.05 M magnesium chloride, 0.067 M sodium chloride, 0.1 M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K |
