5TMR
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Cyclofenil-ASC derivative, ethyl (E)-3-(4-(cyclohexylidene(4-hydroxyphenyl)methyl)phenyl)acrylate
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 | 2013-07-26 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 54.866, 82.287, 58.662 |
Unit cell angles | 90.00, 110.72, 90.00 |
Refinement procedure
Resolution | 46.595 - 2.296 |
R-factor | 0.1969 |
Rwork | 0.193 |
R-free | 0.23800 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.413 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.340 |
High resolution limit [Å] | 2.296 | 6.240 | 2.300 |
Rmerge | 0.105 | 0.062 | 0.692 |
Number of reflections | 21468 | ||
<I/σ(I)> | 4.3 | ||
Completeness [%] | 98.6 | 97.3 | 99 |
Redundancy | 6.8 | 6.7 | 6.3 |
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 |