9J9D
Crystal structure of ALK5 kinase domain in complex with inhibitor HM-279
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL44XU |
| Synchrotron site | SPring-8 |
| Beamline | BL44XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-05-25 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.900 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 42.455, 75.677, 89.625 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.813 - 1.337 |
| Rwork | 0.190 |
| R-free | 0.20890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wou |
| RMSD bond length | 0.003 |
| RMSD bond angle | 1.203 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.420 |
| High resolution limit [Å] | 1.337 | 1.337 |
| Number of reflections | 66655 | 20131 |
| <I/σ(I)> | 12.6 | |
| Completeness [%] | 99.2 | |
| Redundancy | 3.52 | |
| CC(1/2) | 0.998 | 0.727 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 20-25% PEG8000, 0.2 M Na acetate, 0.1 M Tris-HCl pH8.5 |
