6T8N
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K3007
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 | 2019-02-21 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9795 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 52.270, 69.230, 164.690 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 82.340 - 1.770 |
R-factor | 0.2046 |
Rwork | 0.203 |
R-free | 0.23700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6srh |
RMSD bond length | 0.010 |
RMSD bond angle | 1.210 |
Data reduction software | xia2 (0.5.771) |
Data scaling software | Aimless (0.7.3) |
Phasing software | PHASER (2.8.1) |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 82.350 | 1.820 |
High resolution limit [Å] | 1.770 | 1.770 |
Rmerge | 0.204 | 2.545 |
Rmeas | 0.213 | 2.658 |
Rpim | 0.059 | 0.757 |
Number of reflections | 59021 | 4289 |
<I/σ(I)> | 8.9 | 1.1 |
Completeness [%] | 99.6 | 99.7 |
Redundancy | 13 | 12.2 |
CC(1/2) | 0.997 | 0.518 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 277 | 0.1M citrate pH 5.5 1.2M ammonium sulfate 0.4M sodium/potassium tartrate |