5DUH
Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Sulfoxide-bridged Oxabicyclic Heptene Sulfonate (SOBHS)-3 analog phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
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 | 2011-01-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 56.012, 84.298, 58.701 |
Unit cell angles | 90.00, 109.18, 90.00 |
Refinement procedure
Resolution | 46.696 - 2.240 |
R-factor | 0.1951 |
Rwork | 0.191 |
R-free | 0.23910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2qa8 |
RMSD bond length | 0.003 |
RMSD bond angle | 1.177 |
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 | 2.280 |
High resolution limit [Å] | 2.240 | 6.080 | 2.240 |
Rmerge | 0.082 | 0.056 | 0.223 |
Total number of observations | 89419 | ||
Number of reflections | 24754 | ||
<I/σ(I)> | 13.5 | ||
Completeness [%] | 99.3 | 97.4 | 96.9 |
Redundancy | 3.6 | 3.2 | 3.4 |
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 |