6TN8
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound BI-9564
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-05-20 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9795 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 59.550, 86.540, 139.599 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.440 - 1.630 |
R-factor | 0.2295 |
Rwork | 0.228 |
R-free | 0.26240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3h9r |
RMSD bond length | 0.003 |
RMSD bond angle | 0.693 |
Data reduction software | iMOSFLM (7.2.2.) |
Data scaling software | Aimless (0.5.8) |
Phasing software | PHASER (2.5.7) |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 28.440 | 1.650 |
High resolution limit [Å] | 1.630 | 1.630 |
Rmerge | 0.129 | 1.183 |
Rmeas | 0.143 | |
Rpim | 0.060 | 0.654 |
Number of reflections | 45776 | 2239 |
<I/σ(I)> | 5.7 | |
Completeness [%] | 99.9 | 99 |
Redundancy | 5.5 | 4.1 |
CC(1/2) | 0.993 | 0.442 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 1.6M ammonium sulfate, 10%(v/v) dioxane, 0.1M MES pH 6.5 |