8POD
Crystal structure of the kinase domain of ACVR1 (ALK2) in complex with FKBP12 and MU1700
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 | 2022-12-02 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.92272 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 43.343, 76.622, 138.544 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.390 - 2.590 |
| R-factor | 0.2363 |
| Rwork | 0.235 |
| R-free | 0.25530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.460 |
| Data reduction software | xia2 |
| Data scaling software | DIALS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.390 | 2.630 |
| High resolution limit [Å] | 2.590 | 2.590 |
| Number of reflections | 14991 | 724 |
| <I/σ(I)> | 3.09 | |
| Completeness [%] | 99.9 | 99.86 |
| Redundancy | 13.38 | 14.34 |
| CC(1/2) | 0.971 | 0.591 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 10% ethylene glycol, 0.1M bis-tris-propane pH 7.5, 0.2M sodium fluoride |
