6T6D
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149
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 | 2019-01-21 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9763 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 198.091, 101.882, 84.271 |
| Unit cell angles | 90.00, 111.43, 90.00 |
Refinement procedure
| Resolution | 78.450 - 2.560 |
| R-factor | 0.2242 |
| Rwork | 0.222 |
| R-free | 0.27170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6srh |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.459 |
| Data reduction software | xia2 (1.12) |
| Data scaling software | Aimless (0.7.3) |
| Phasing software | PHASER (1.13_2998) |
| Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 89.130 | 2.630 |
| High resolution limit [Å] | 2.560 | 2.560 |
| Rmerge | 0.197 | 3.197 |
| Rmeas | 0.205 | 3.323 |
| Rpim | 0.056 | 0.901 |
| Number of reflections | 50340 | 3699 |
| <I/σ(I)> | 8.8 | 1.3 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 13.3 | 13.5 |
| CC(1/2) | 0.998 | 0.870 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.9 | 277 | 0.1M citrate pH 4.9, 1M ammonium sulfate, 0.2M sodium/potassium tartrate |
