5TMO
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Arene Core OBHS derivative, phenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate
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 | 2013-07-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.953, 82.221, 58.604 |
| Unit cell angles | 90.00, 110.72, 90.00 |
Refinement procedure
| Resolution | 46.615 - 2.172 |
| R-factor | 0.19 |
| Rwork | 0.186 |
| R-free | 0.23250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.575 |
| 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] | 46.615 | 50.000 | 2.220 |
| High resolution limit [Å] | 2.172 | 5.910 | 2.180 |
| Rmerge | 0.094 | 0.065 | 0.717 |
| Number of reflections | 25469 | ||
| <I/σ(I)> | 5.2 | ||
| Completeness [%] | 98.9 | 98.3 | 97.1 |
| Redundancy | 6.7 | 6.5 | 6.2 |
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 |
