5TNB
Crystal Structure of the ER-alpha Ligand-binding Domain (L372S,L536S) in Complex with the OBHS-BSC, 4-bromophenyl (1R,2R,4S)-6-(4-(2-(dimethylamino)ethoxy)phenyl)-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
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 | 2012-07-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 |
Unit cell lengths | 53.549, 58.627, 94.304 |
Unit cell angles | 86.50, 75.02, 62.83 |
Refinement procedure
Resolution | 46.637 - 2.080 |
R-factor | 0.1887 |
Rwork | 0.188 |
R-free | 0.21780 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.588 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.9_1690) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.120 |
High resolution limit [Å] | 2.080 | 5.640 | 2.080 |
Rmerge | 0.076 | 0.034 | 0.358 |
Total number of observations | 203042 | ||
Number of reflections | 53505 | ||
<I/σ(I)> | 6.6 | ||
Completeness [%] | 90.5 | 90.1 | 88.8 |
Redundancy | 3.8 | 3.9 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |