5EGV
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex the 3,4-diaryl-furan derivative 3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol
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) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.510, 81.990, 58.620 |
| Unit cell angles | 90.00, 110.60, 90.00 |
Refinement procedure
| Resolution | 46.845 - 2.863 |
| R-factor | 0.225 |
| Rwork | 0.219 |
| R-free | 0.27640 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.527 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.910 |
| High resolution limit [Å] | 2.860 | 7.750 | 2.860 |
| Rmerge | 0.170 | 0.093 | 0.748 |
| Total number of observations | 72627 | ||
| Number of reflections | 11331 | ||
| <I/σ(I)> | 4.4 | ||
| Completeness [%] | 98.8 | 98.3 | 99.8 |
| Redundancy | 6.4 | 6.1 | 6.6 |
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 |
