5U2D
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with Oxabicyclic Heptene Sulfonate (OBHS)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X12C |
| Synchrotron site | NSLS |
| Beamline | X12C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-04-07 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.075 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.700, 81.360, 58.360 |
| Unit cell angles | 90.00, 111.07, 90.00 |
Refinement procedure
| Resolution | 26.610 - 1.860 |
| R-factor | 0.171 |
| Rwork | 0.169 |
| R-free | 0.21500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.980 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | BUSTER-TNT (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 26.610 | 50.000 | 1.680 |
| High resolution limit [Å] | 1.650 | 4.480 | 1.650 |
| Rmerge | 0.082 | 0.042 | |
| Total number of observations | 186459 | ||
| Number of reflections | 55884 | ||
| <I/σ(I)> | 8 | ||
| Completeness [%] | 97.2 | 97.7 | 78.7 |
| Redundancy | 3.3 | 3.7 | 1.9 |
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 |
