3OOM
Crystal structure of the ACVR1 kinase domain in complex with the imidazo[1,2-b]pyridazine inhibitor K00507
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 | 2010-01-20 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9763 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 58.400, 88.030, 138.970 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.960 - 2.000 |
| R-factor | 0.16937 |
| Rwork | 0.166 |
| R-free | 0.23095 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3h9r |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.685 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0066) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 69.480 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.115 | 0.559 |
| Number of reflections | 24402 | |
| <I/σ(I)> | 9.8 | 2 |
| Completeness [%] | 99.3 | 96.2 |
| Redundancy | 4.8 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293.15 | 20% PEG 3350, 0.2M Na/K PO4, 10% ethylene glycol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K |
