7C3G
Crystal structure of human ALK2 kinase domain with R206H mutation in complex with a bicyclic pyrazole inhibitor RK-73134
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-09-05 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 84.340, 140.259, 59.758 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.098 - 1.802 |
| Rwork | 0.185 |
| R-free | 0.22660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mtf |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.840 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.910 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.107 | 1.562 |
| Rmeas | 0.111 | 1.622 |
| Number of reflections | 66091 | 10488 |
| <I/σ(I)> | 18.92 | 1.6 |
| Completeness [%] | 99.7 | 99.1 |
| Redundancy | 13.39 | 13.5 |
| CC(1/2) | 1.000 | 0.787 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 100 mM HEPES pH 7.6-8.0, 1.5-1.6 M ammonium sulfate |
