5DZ3
Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[4-(fluoromethyl)cyclohexylidene]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 | 2014-04-25 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.986, 80.804, 58.073 |
| Unit cell angles | 90.00, 109.96, 90.00 |
Refinement procedure
| Resolution | 45.762 - 2.150 |
| R-factor | 0.2043 |
| Rwork | 0.202 |
| R-free | 0.23400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2b1v |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.542 |
| 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 | 2.190 |
| High resolution limit [Å] | 2.150 | 5.830 | 2.150 |
| Rmerge | 0.096 | 0.061 | 0.537 |
| Rmeas | 0.104 | 0.066 | 0.591 |
| Rpim | 0.040 | 0.025 | 0.241 |
| Total number of observations | 169372 | ||
| Number of reflections | 25367 | ||
| <I/σ(I)> | 5.2 | ||
| Completeness [%] | 99.1 | 99.2 | 94 |
| Redundancy | 6.7 | 6.6 | 5.7 |
| CC(1/2) | 0.998 | 0.857 |
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 |
