8BSP
Notum Inhibitor ARUK3006560
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-11-20 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9227 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.962, 71.771, 78.341 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.170 - 1.550 |
| R-factor | 0.1886 |
| Rwork | 0.188 |
| R-free | 0.20550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.859 |
| 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] | 47.620 | 1.580 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Number of reflections | 49814 | 2452 |
| <I/σ(I)> | 18.5 | |
| Completeness [%] | 100.0 | |
| Redundancy | 13.5 | |
| CC(1/2) | 1.000 | 0.819 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 296 | 1.5 M Ammonium Sulphate 0.1 M Sodium Citrate, pH4.2 |
