8P5I
Kinase domain of mutant human ULK1 in complex with compound XMD-17-51
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-09-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 85.470, 109.540, 96.520 |
| Unit cell angles | 90.00, 92.84, 90.00 |
Refinement procedure
| Resolution | 96.402 - 1.829 |
| Rwork | 0.166 |
| R-free | 0.18910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.612 |
| Data reduction software | XDS |
| Data scaling software | pointless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 96.402 | 1.860 |
| High resolution limit [Å] | 1.829 | 1.829 |
| Number of reflections | 156366 | 7774 |
| <I/σ(I)> | 20.5 | 2.3 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 6.6 | |
| CC(1/2) | 0.999 | 0.723 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277.15 | 0.3-0.8 M NaAcetate pH 6, 20-26% w/v PEG3350 |
