5DZI
Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3S)-3-(2-hydroxyethyl)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 | 2013-07-27 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 56.390, 82.349, 58.610 |
Unit cell angles | 90.00, 111.17, 90.00 |
Refinement procedure
Resolution | 47.399 - 1.900 |
R-factor | 0.1782 |
Rwork | 0.176 |
R-free | 0.21380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2b1v |
RMSD bond length | 0.006 |
RMSD bond angle | 0.892 |
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 | 1.920 |
High resolution limit [Å] | 1.890 | 5.130 | 1.890 |
Rmerge | 0.095 | 0.049 | 0.838 |
Total number of observations | 262612 | ||
Number of reflections | 40073 | ||
<I/σ(I)> | 6.3 | ||
Completeness [%] | 98.6 | 98.1 | 99.1 |
Redundancy | 6.6 | 6.7 | 6.4 |
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 |