5OXG
Crystal structure of the ACVR1 (ALK2) kinase in complex with LDN-212854
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-12-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 85.860, 102.201, 177.300 |
| Unit cell angles | 90.00, 93.96, 90.00 |
Refinement procedure
| Resolution | 65.650 - 2.130 |
| R-factor | 0.20736 |
| Rwork | 0.206 |
| R-free | 0.23243 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3h9r |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.369 |
| Data reduction software | iMOSFLM (7.2.1) |
| Data scaling software | Aimless (7.0.044) |
| Phasing software | PHASER (7.0.044) |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 65.650 | 2.140 |
| High resolution limit [Å] | 2.130 | 2.100 |
| Rmerge | 0.077 | 0.539 |
| Rmeas | 0.093 | 0.650 |
| Rpim | 0.052 | 0.358 |
| Number of reflections | 88737 | 4518 |
| <I/σ(I)> | 8 | 1.9 |
| Completeness [%] | 99.6 | 99.6 |
| Redundancy | 3.1 | 3.1 |
| CC(1/2) | 0.991 | 0.800 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 18% PEG8000 -- 0.2M calcium acetate -- 0.1M cacodylate pH 6.5 |
