6TI8
IRAK4 IN COMPLEX WITH inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-02-15 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.072 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 89.154, 110.532, 142.218 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.660 - 2.320 |
R-factor | 0.25 |
Rwork | 0.249 |
R-free | 0.28100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | internal starting model |
RMSD bond length | 0.010 |
RMSD bond angle | 1.260 |
Data reduction software | XDS |
Data scaling software | Aimless (0.6.2) |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.660 | 2.400 |
High resolution limit [Å] | 2.320 | 2.320 |
Rmerge | 0.105 | 1.728 |
Rmeas | 0.114 | 1.887 |
Rpim | 0.044 | 0.748 |
Number of reflections | 61385 | 5969 |
<I/σ(I)> | 11.1 | 1 |
Completeness [%] | 99.7 | 99.6 |
Redundancy | 6.6 | 6.2 |
CC(1/2) | 0.998 | 0.511 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 2.7 M AMS 0.1 M Hepes pH 7.1-7.7 Protein Buffer: 25 mM HEPES pH 7.5, 1 mM EDTA, 1 mM TCEP, 5% Glycerol, 150 mM NaCl |