4DYM
Crystal structure of the ACVR1 kinase domain in complex with the imidazo[1,2-b]pyridazine inhibitor K00135
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-02-04 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 57.800, 81.860, 140.390 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.180 - 2.420 |
| R-factor | 0.22268 |
| Rwork | 0.220 |
| R-free | 0.27922 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3h9r |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.467 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.730 | 2.550 |
| High resolution limit [Å] | 2.420 | 2.420 |
| Rmerge | 0.146 | 0.750 |
| Number of reflections | 13046 | |
| <I/σ(I)> | 8.1 | 2 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 4.5 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 1.60M MgSO4; 0.1M MES pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K |
