8C7Z
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2308
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 | 2022-09-25 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.976254 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 67.280, 67.280, 140.764 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 58.270 - 2.230 |
R-factor | 0.216 |
Rwork | 0.214 |
R-free | 0.26130 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.452 |
Data reduction software | xia2 |
Data scaling software | DIALS |
Phasing software | PHASER (1.20.1_4487) |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 58.270 | 2.270 |
High resolution limit [Å] | 2.230 | 2.230 |
Rmerge | 0.698 | 4.218 |
Number of reflections | 18645 | 895 |
<I/σ(I)> | 3.66 | 0.55 |
Completeness [%] | 100.0 | 99.33 |
Redundancy | 20.4 | 21.3 |
CC(1/2) | 0.985 | 0.696 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 1.7 M Ammonium sulphate, 0.1M tris pH 8, 8% glycerol |