37EF
Discovery of Neutral and CSF 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 | 2020-07-24 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.95374 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 85.560, 42.850, 63.860 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 63.860 - 1.278 |
| R-factor | 0.1783 |
| Rwork | 0.177 |
| R-free | 0.19980 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.200 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 63.860 | 1.369 |
| High resolution limit [Å] | 1.278 | 1.278 |
| Rmerge | 0.043 | 0.799 |
| Rmeas | 0.047 | 0.935 |
| Rpim | 0.019 | 0.492 |
| Number of reflections | 50898 | 2535 |
| <I/σ(I)> | 18.5 | 1.4 |
| Completeness [%] | 92.1 | 47 |
| Redundancy | 6.1 | |
| CC(1/2) | 0.999 | 0.585 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 1.4 M NaCit pH 5.5, 3.5% glycerol. |
