2I0J
Benzopyrans are Selective Estrogen Receptor beta Agonists (SERBAs) with Novel Activity in Models of Benign Prostatic Hyperplasia
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-BM |
| Synchrotron site | APS |
| Beamline | 17-BM |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2002-11-09 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.503, 173.144, 58.522 |
| Unit cell angles | 90.00, 119.48, 90.00 |
Refinement procedure
| Resolution | 27.720 - 2.900 |
| R-factor | 0.242 |
| Rwork | 0.241 |
| R-free | 0.26300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1a52 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.300 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.020 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.120 | 0.355 |
| Number of reflections | 20086 | |
| <I/σ(I)> | 6 | |
| Completeness [%] | 89.6 | 57.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 289 | 0.1M Tris, 0.2M magnesium chloride, 20% PEG 4000, 10% ethylene glycol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 289.0K |
