5U2B
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the phenylamino-substituted estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(phenylamino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol, without a coactivator peptide
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) | 1.033 |
Spacegroup name | P 1 |
Unit cell lengths | 60.584, 64.440, 135.406 |
Unit cell angles | 83.11, 75.20, 61.99 |
Refinement procedure
Resolution | 34.630 - 2.220 |
R-factor | 0.217 |
Rwork | 0.201 |
R-free | 0.22900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.518 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.625 | 2.260 |
High resolution limit [Å] | 2.220 | 2.220 |
Rmerge | 0.044 | 0.396 |
Number of reflections | 84041 | |
<I/σ(I)> | 10.7 | |
Completeness [%] | 98.0 | 96.9 |
Redundancy | 2 | 2 |
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 |