7T2X
Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 2-chloro-4-((4-hydroxybenzyl)amino)-5-phenylthieno[2,3-d]pyrimidin-6-ol and GRIP Peptide
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 | 2021-09-28 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.132, 84.039, 58.914 |
| Unit cell angles | 90.00, 109.47, 90.00 |
Refinement procedure
| Resolution | 44.780 - 2.600 |
| R-factor | 0.2206 |
| Rwork | 0.218 |
| R-free | 0.27670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7rke |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.440 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Number of reflections | 13369 | 1702 |
| <I/σ(I)> | 7.73 | |
| Completeness [%] | 97.8 | |
| Redundancy | 3.6 | |
| CC(1/2) | 0.997 | 0.667 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | PEG 3,350, MgCl2, HEPES pH 8 |
