5DXR
Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3R)-3-methylcyclohexylidene]methanediyl}diphenol
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 | 2013-11-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.961, 82.025, 58.778 |
| Unit cell angles | 90.00, 110.71, 90.00 |
Refinement procedure
| Resolution | 45.670 - 2.280 |
| R-factor | 0.1944 |
| Rwork | 0.190 |
| R-free | 0.23550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2b1v |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.580 |
| 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 | 2.320 |
| High resolution limit [Å] | 2.280 | 6.190 | 2.280 |
| Rmerge | 0.082 | 0.043 | 0.580 |
| Rmeas | 0.097 | 0.051 | 0.685 |
| Rpim | 0.052 | 0.028 | 0.361 |
| Total number of observations | 75238 | ||
| Number of reflections | 21871 | ||
| <I/σ(I)> | 5.2 | ||
| Completeness [%] | 97.8 | 97.1 | 96.8 |
| Redundancy | 3.4 | 3.3 | 3.5 |
| CC(1/2) | 0.996 | 0.797 |
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 |
