5DYB
Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-(3,4-dihydronaphthalen-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) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 54.154, 81.044, 58.100 |
Unit cell angles | 90.00, 110.16, 90.00 |
Refinement procedure
Resolution | 45.248 - 2.270 |
R-factor | 0.1837 |
Rwork | 0.178 |
R-free | 0.23840 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2b1v |
RMSD bond length | 0.004 |
RMSD bond angle | 0.811 |
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 | 2.310 |
High resolution limit [Å] | 2.270 | 6.160 | 2.270 |
Rmerge | 0.121 | 0.063 | 0.907 |
Total number of observations | 146877 | ||
Number of reflections | 21482 | ||
<I/σ(I)> | 5.1 | ||
Completeness [%] | 97.1 | 92.1 | 98 |
Redundancy | 6.8 | 6.6 | 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 |