2Q6J
Crystal Structure of Estrogen Receptor alpha Complexed to a B-N Substituted Ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-BM |
| Synchrotron site | APS |
| Beamline | 19-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-11-08 |
| Detector | SBC |
| Wavelength(s) | 0.97934 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.551, 79.802, 58.328 |
| Unit cell angles | 90.00, 109.88, 90.00 |
Refinement procedure
| Resolution | 12.000 - 2.700 |
| R-factor | 0.231 |
| Rwork | 0.227 |
| R-free | 0.29700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3erd |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.381 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 12.000 | 2.800 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.109 | 0.401 |
| Number of reflections | 12940 | |
| <I/σ(I)> | 6.5 | 2.27 |
| Completeness [%] | 93.4 | 82.3 |
| Redundancy | 3.6 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 25-28% (w/v) PEG monomethyl ether 2000, 0.1M Bis Tris pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
