5DKS
Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 2-naphthylamino-substituted, ethyl, triaryl-ethylene derivative 4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}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 | 2013-04-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 54.540, 82.750, 58.150 |
Unit cell angles | 90.00, 110.83, 90.00 |
Refinement procedure
Resolution | 46.290 - 2.600 |
R-factor | 0.2182 |
Rwork | 0.213 |
R-free | 0.25970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2b1v |
RMSD bond length | 0.003 |
RMSD bond angle | 0.634 |
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 | 2.640 |
High resolution limit [Å] | 2.600 | 7.050 | 2.600 |
Rmerge | 0.110 | 0.076 | 0.539 |
Total number of observations | 100505 | ||
Number of reflections | 14857 | ||
<I/σ(I)> | 5.1 | ||
Completeness [%] | 98.6 | 98.3 | 99.3 |
Redundancy | 6.8 | 6.5 | 6.7 |
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 |