8V1O
Crystal structure of IRAK4 kinase domain with compound 4
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-08-18 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.97633 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 142.850, 140.490, 87.940 |
Unit cell angles | 90.00, 123.73, 90.00 |
Refinement procedure
Resolution | 47.870 - 2.920 |
R-factor | 0.21886 |
Rwork | 0.216 |
R-free | 0.26550 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.511 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.870 | 3.080 |
High resolution limit [Å] | 2.920 | 2.920 |
Rmerge | 0.200 | 0.868 |
Rmeas | 0.216 | 0.935 |
Rpim | 0.082 | 0.346 |
Total number of observations | 216867 | 32990 |
Number of reflections | 30999 | 4552 |
<I/σ(I)> | 7.7 | 2.2 |
Completeness [%] | 98.9 | |
Redundancy | 7 | 7.2 |
CC(1/2) | 0.992 | 0.852 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 291 | 0.2M Ammonium sulfate, 0.1M MES, pH6.9, 30% w/v PEG5000 MME |