8DUB
Estrogen Receptor Alpha Ligand Binding Domain in Complex with ((1'-(4-((1-ethylpyrrolidin-3-yl)methyl)phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-BM |
| Synchrotron site | APS |
| Beamline | 19-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2021-02-18 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 102.523, 57.893, 87.725 |
| Unit cell angles | 90.00, 103.09, 90.00 |
Refinement procedure
| Resolution | 45.520 - 1.840 |
| R-factor | 0.1767 |
| Rwork | 0.175 |
| R-free | 0.22050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ufx |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.662 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.880 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Rpim | 0.045 | |
| Number of reflections | 43269 | 2137 |
| <I/σ(I)> | 2048 | |
| Completeness [%] | 99.8 | |
| Redundancy | 3.6 | |
| CC(1/2) | 0.996 | 0.606 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | PEG 8,000, MgCl2, HEPES pH 8 |
