8V2L
Crystal structure of IRAK4 kinase domain with compound 8
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL10U2 |
Synchrotron site | SSRF |
Beamline | BL10U2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-12-13 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.978565 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 84.735, 113.477, 134.828 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 71.850 - 2.430 |
R-factor | 0.25522 |
Rwork | 0.253 |
R-free | 0.30246 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.368 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 71.850 | 2.517 |
High resolution limit [Å] | 2.430 | 2.430 |
Rmerge | 0.169 | 0.895 |
Rmeas | 0.189 | 0.998 |
Rpim | 0.083 | 0.435 |
Number of reflections | 49657 | 4925 |
<I/σ(I)> | 7.88 | 2.14 |
Completeness [%] | 99.7 | 99.94 |
Redundancy | 4.9 | 5.1 |
CC(1/2) | 0.992 | 0.840 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | 293 | 0.1M MES, pH6.7, 0.2M Ammonium sulfate, 25% w/v PEG5000 MME |