2PJL
Crystal Structure of Human Estrogen-Related Receptor alpha in Complex with a Synthetic Inverse Agonist reveals its Novel Molecular Mechanism
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-10-06 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.8000 |
| Spacegroup name | H 3 |
| Unit cell lengths | 96.465, 96.465, 134.590 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.300 |
| R-factor | 0.222 |
| Rwork | 0.219 |
| R-free | 0.28100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1XB7 with H12 removed |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.127 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.068 | 0.242 |
| Number of reflections | 20542 | |
| <I/σ(I)> | 13.5 | 4.8 |
| Completeness [%] | 99.5 | 99.9 |
| Redundancy | 12.5 | 10.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 0.2M MgCl2, 12%PEG400, 0.1M HEPES, pH7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
