5DIG
Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a trifluoromethyl-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-12-18 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.9000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 56.261, 84.179, 58.905 |
Unit cell angles | 90.00, 108.93, 90.00 |
Refinement procedure
Resolution | 42.090 - 2.240 |
R-factor | 0.1881 |
Rwork | 0.186 |
R-free | 0.21220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2qa8 |
RMSD bond length | 0.002 |
RMSD bond angle | 0.640 |
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 | 0.061 | 0.040 | 0.302 |
Total number of observations | 90350 | ||
Number of reflections | 24833 | ||
<I/σ(I)> | 12.9 | ||
Completeness [%] | 99.1 | 99.5 | 88.7 |
Redundancy | 3.6 | 3.6 | 2.8 |
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 |