6GI6
Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 5-methyl core.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-01-05 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 66.149, 66.149, 145.993 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 57.280 - 1.980 |
| Rwork | 0.213 |
| R-free | 0.26250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3h9r |
| Data reduction software | MOSFLM (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] | 73.000 | 2.030 |
| High resolution limit [Å] | 1.980 | 1.980 |
| Rmerge | 0.283 | 0.899 |
| Rmeas | 0.323 | 1.023 |
| Rpim | 0.152 | 0.477 |
| Number of reflections | 26321 | 1825 |
| <I/σ(I)> | 4.1 | 1.6 |
| Completeness [%] | 99.7 | 99.7 |
| Redundancy | 4.2 | 4.4 |
| CC(1/2) | 0.943 | 0.239 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 1.5M ammonium sulfate, 0.1M sodium chloride, 0.1M bis-tris pH 6.5 |
