9RL6
Structure Guided Optimisation of Niclosamide Derivatives as Direct STAT3 Inhibitors Targeting a Novel Binding Site
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-10-21 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.00667 |
| Spacegroup name | I 41 |
| Unit cell lengths | 174.263, 174.263, 78.762 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 123.223 - 2.550 |
| Rwork | 0.215 |
| R-free | 0.24940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.508 |
| Data reduction software | xia2 |
| Data scaling software | pointless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 123.300 | 2.420 |
| High resolution limit [Å] | 2.380 | 2.380 |
| Rmerge | 0.081 | 2.910 |
| Number of reflections | 47560 | 2461 |
| <I/σ(I)> | 12.2 | |
| Completeness [%] | 100.0 | 99.2 |
| Redundancy | 8 | 8.2 |
| CC(1/2) | 1.000 | 0.400 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 278 | 8% Ethylene Glycol, 0.1M HEPES, 10% PEG8000 |
