6I1S
Crystal structure of the ACVR1 (ALK2) kinase in complex with FKBP12 and the inhibitor E6201
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 | 2018-05-04 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.309, 108.599, 114.389 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.310 - 1.520 |
| R-factor | 0.1775 |
| Rwork | 0.177 |
| R-free | 0.19270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3h9r |
| Data reduction software | iMOSFLM (7.2.2) |
| Data scaling software | Aimless (7.0.044) |
| Phasing software | PHASER (7.0.044) |
| Refinement software | PHENIX (1.13-2998) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.320 | 1.550 |
| High resolution limit [Å] | 1.520 | 1.520 |
| Rmerge | 0.074 | 0.980 |
| Rmeas | 0.089 | 1.190 |
| Rpim | 0.050 | 0.665 |
| Number of reflections | 85856 | 4196 |
| <I/σ(I)> | 11.5 | 2 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 5.8 | 5.8 |
| CC(1/2) | 0.998 | 0.635 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 0.05M ammonium sulfate, 30% pentaerythritol ethoxylate 15/4, 0.1M bis-tris pH 6.5 |
