3Q4U
Crystal structure of the ACVR1 kinase domain in complex with LDN-193189
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 | 2010-01-20 |
Detector | ADSC Q315 3x3 CCD |
Wavelength(s) | 0.9763 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 83.600, 98.700, 83.850 |
Unit cell angles | 90.00, 117.42, 90.00 |
Refinement procedure
Resolution | 37.220 - 1.820 |
R-factor | 0.16557 |
Rwork | 0.163 |
R-free | 0.21863 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | pdb id: 3h9r chain A |
RMSD bond length | 0.016 |
RMSD bond angle | 1.647 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.880 | 1.920 |
High resolution limit [Å] | 1.820 | 1.820 |
Rmerge | 0.086 | 0.734 |
Number of reflections | 107172 | |
<I/σ(I)> | 11.6 | 2 |
Completeness [%] | 99.2 | 97.8 |
Redundancy | 4.3 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293.15 | 20% PEG 3350, 0.2M ammonium citrate dibasic pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K |