8BT2
Notum Inhibitor ARUK3004876
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 | 2021-12-02 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.036, 71.472, 78.341 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.800 - 1.700 |
| R-factor | 0.1995 |
| Rwork | 0.198 |
| R-free | 0.22260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.299 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.18.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 78.340 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Number of reflections | 37850 | 1842 |
| <I/σ(I)> | 13.7 | |
| Completeness [%] | 100.0 | |
| Redundancy | 13.4 | |
| CC(1/2) | 1.000 | 0.734 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.2 | 296 | 1.5 M Ammonium Sulphate 0.1 M Sodium Citrate, pH4.2 |
