6TN8
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound BI-9564
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-05-20 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 59.550, 86.540, 139.599 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.440 - 1.630 |
| R-factor | 0.2295 |
| Rwork | 0.228 |
| R-free | 0.26240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3h9r |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.693 |
| Data reduction software | iMOSFLM (7.2.2.) |
| Data scaling software | Aimless (0.5.8) |
| Phasing software | PHASER (2.5.7) |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.440 | 1.650 |
| High resolution limit [Å] | 1.630 | 1.630 |
| Rmerge | 0.129 | 1.183 |
| Rmeas | 0.143 | |
| Rpim | 0.060 | 0.654 |
| Number of reflections | 45776 | 2239 |
| <I/σ(I)> | 5.7 | |
| Completeness [%] | 99.9 | 99 |
| Redundancy | 5.5 | 4.1 |
| CC(1/2) | 0.993 | 0.442 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 1.6M ammonium sulfate, 10%(v/v) dioxane, 0.1M MES pH 6.5 |
