6GIP
Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 2, 5-dimethyl core.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-07-21 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 66.849, 66.849, 139.932 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 57.890 - 2.170 |
| Rwork | 0.195 |
| R-free | 0.23890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3h9r |
| Data reduction software | iMOSFLM (7.2.2) |
| Data scaling software | Aimless (7.0.044) |
| Phasing software | PHASER (7.0.044) |
| Refinement software | PHENIX (1.13-2998) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.890 | 2.240 |
| High resolution limit [Å] | 2.170 | 2.170 |
| Rmerge | 0.245 | 1.216 |
| Rmeas | 0.263 | 1.303 |
| Rpim | 0.095 | 0.463 |
| Number of reflections | 19876 | 1698 |
| <I/σ(I)> | 8 | 2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 3.8 | 7.7 |
| CC(1/2) | 0.990 | 0.663 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 1.5M ammonium sulfate, 0.1M tris pH 8.5, 4% glycerol |
