6DFN
Crystal structure of estrogen receptor alpha in complex with receptor degrader 16aa
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2015-05-07 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 1 |
| Unit cell lengths | 53.089, 59.134, 94.180 |
| Unit cell angles | 86.05, 74.92, 63.34 |
Refinement procedure
| Resolution | 29.470 - 2.100 |
| R-factor | 0.24837 |
| Rwork | 0.247 |
| R-free | 0.26503 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | in house model |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.158 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.190 |
| High resolution limit [Å] | 2.110 | 5.820 | 2.150 |
| Rmerge | 0.050 | 0.029 | 0.623 |
| Rmeas | 0.067 | 0.040 | 0.851 |
| Rpim | 0.045 | 0.026 | 0.576 |
| Number of reflections | 51361 | 2494 | 2483 |
| <I/σ(I)> | 9.4 | ||
| Completeness [%] | 94.9 | 92 | 90.9 |
| Redundancy | 2 | 2.1 | 1.8 |
| CC(1/2) | 0.997 | 0.529 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 292 | Grid of PEG 3350 vs. MgCl2 with a buffer of Bis-TRIS at pH 6-6.5 |
