37DN
Discovery of CNS Penetrant Transthyretin (TTR) Stabilizers with Heterocyclic Linkers
This is a non-PDB format compatible entry.
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 | PIXEL |
| Collection date | 2019-12-04 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.95374 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 85.440, 42.950, 64.410 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 64.410 - 1.650 |
| R-factor | 0.1854 |
| Rwork | 0.184 |
| R-free | 0.21950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.040 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 64.410 | 1.717 |
| High resolution limit [Å] | 1.652 | 1.652 |
| Rmerge | 0.079 | 0.599 |
| Rmeas | 0.087 | 0.749 |
| Rpim | 0.036 | 0.442 |
| Number of reflections | 24753 | 1237 |
| <I/σ(I)> | 17.7 | 2 |
| Completeness [%] | 85.3 | |
| Redundancy | 5.2 | |
| CC(1/2) | 0.992 | 0.481 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 200 mM CaCl2, 100 mM HEPES pH 7.5, 28% PEG400. |
