6SZM
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2009
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-01-20 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9686 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 127.338, 84.432, 88.136 |
| Unit cell angles | 90.00, 131.16, 90.00 |
Refinement procedure
| Resolution | 63.360 - 1.420 |
| R-factor | 0.1537 |
| Rwork | 0.152 |
| R-free | 0.18830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6srh |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.083 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.7.3) |
| Phasing software | PHASER (2.8.1) |
| Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 63.410 | 1.460 |
| High resolution limit [Å] | 1.420 | 1.420 |
| Rmerge | 0.105 | 0.051 |
| Rmeas | 0.125 | 0.060 |
| Rpim | 0.067 | 0.032 |
| Number of reflections | 132079 | 1534 |
| <I/σ(I)> | 7.2 | 19.9 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 6.6 | 6.7 |
| CC(1/2) | 0.996 | 0.993 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 277 | 2M ammonium sulfate, 0.1M bis-tris pH 5.5 |
