7A21
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2158
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-12-08 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 59.650, 85.530, 137.240 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.090 - 2.140 |
| R-factor | 0.2101 |
| Rwork | 0.208 |
| R-free | 0.25600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mtf |
| Data reduction software | xia2 (0.5.48) |
| Data scaling software | Aimless (0.7.3) |
| Phasing software | PHASER (2.8.1) |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.090 | 2.200 |
| High resolution limit [Å] | 2.140 | 2.140 |
| Rmerge | 0.253 | 1.747 |
| Rmeas | 0.275 | 1.901 |
| Rpim | 0.107 | 0.937 |
| Number of reflections | 39523 | 2862 |
| <I/σ(I)> | 5.3 | 1 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 6.6 | 6.4 |
| CC(1/2) | 0.990 | 0.542 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 293 | 16% PEG8K, 15% glycerol, 0.08M potassium phosphate dibasic |
