2GIU
Human estrogen receptor beta ligand-binding domain in complex with compound 45
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 1999-06-12 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 64.530, 64.530, 251.160 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 8.000 - 2.200 |
| R-factor | 0.227 |
| Rwork | 0.227 |
| R-free | 0.32300 |
| Structure solution method | RIGID-BODY REFINEMENT |
| Starting model (for MR) | ER-BETA+GENIESTEIN |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.019 |
| Data reduction software | X-GEN |
| Data scaling software | X-GEN |
| Refinement software | SHELXL |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 99.900 | 2.340 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.078 | 0.248 |
| Number of reflections | 14390 | |
| <I/σ(I)> | 28.51 | 2.43 |
| Completeness [%] | 97.3 | 64.3 |
| Redundancy | 3.1 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 298 | Precipitant 1.8 M NaCl, 6% PEG 6000, 3% isopropanol, 50 mM Tris buffer pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K |
