37DK
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 | 2019-11-11 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.95374 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 85.260, 42.710, 64.130 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 64.130 - 1.163 |
| R-factor | 0.1838 |
| Rwork | 0.182 |
| R-free | 0.21180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.290 |
| 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] | 64.130 | 1.223 |
| High resolution limit [Å] | 1.168 | 1.168 |
| Rmerge | 0.090 | |
| Rpim | 0.039 | |
| Number of reflections | 71413 | 3567 |
| <I/σ(I)> | 11.2 | |
| Completeness [%] | 92.8 | 47.7 |
| Redundancy | 6.3 | |
| CC(1/2) | 0.997 | 0.311 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 1.4 M NaCit pH 5.5, 3.5% glycerol. |
