5DWI
Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Resorcinyl 2-Chloro-substituted Diaryl-imine analog 4-[(E)-[(2-chlorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol
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 | 54.835, 82.686, 58.387 |
Unit cell angles | 90.00, 110.42, 90.00 |
Refinement procedure
Resolution | 46.399 - 2.430 |
R-factor | 0.1935 |
Rwork | 0.189 |
R-free | 0.23080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2qa8 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.665 |
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 | 2.470 |
High resolution limit [Å] | 2.430 | 6.590 | 2.430 |
Rmerge | 0.102 | 0.076 | 0.829 |
Total number of observations | 124078 | ||
Number of reflections | 18117 | ||
<I/σ(I)> | 5.4 | ||
Completeness [%] | 97.9 | 96 | 98.7 |
Redundancy | 6.8 | 6.7 | 6.8 |
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 |