5EHJ
Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-[(4aR,8aR)-octahydronaphthalen-2(1H)-ylidenemethanediyl]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 | 2012-07-27 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.000, 81.990, 58.320 |
Unit cell angles | 90.00, 110.45, 90.00 |
Refinement procedure
Resolution | 46.459 - 2.500 |
R-factor | 0.2137 |
Rwork | 0.209 |
R-free | 0.25430 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.539 |
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 | 2.540 |
High resolution limit [Å] | 2.500 | 6.780 | 2.500 |
Rmerge | 0.123 | 0.067 | |
Rmeas | 0.133 | 0.073 | |
Rpim | 0.052 | 0.028 | 0.413 |
Total number of observations | 113908 | ||
Number of reflections | 16733 | ||
<I/σ(I)> | 4.9 | ||
Completeness [%] | 98.5 | 97.3 | 98.7 |
Redundancy | 6.8 | 6.6 | 6.9 |
CC(1/2) | 0.998 | 0.744 |
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 |