6THZ
IRAK4 IN COMPLEX WITH inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-10-12 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97628 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 85.930, 108.570, 142.190 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.670 - 2.380 |
R-factor | 0.233 |
Rwork | 0.231 |
R-free | 0.27400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | internal starting model |
RMSD bond length | 0.010 |
RMSD bond angle | 1.230 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.2) |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 67.760 | 2.390 |
High resolution limit [Å] | 2.140 | 2.140 |
Rmerge | 0.157 | 2.348 |
Rmeas | 0.171 | 2.541 |
Rpim | 0.066 | 0.965 |
Total number of observations | 178649 | 26248 |
Number of reflections | 37360 | 3872 |
<I/σ(I)> | 17.4 | 0.8 |
Completeness [%] | 99.9 | 100 |
Redundancy | 7.9 | 8 |
CC(1/2) | 0.998 | 0.431 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 22% PEG8K, 0.2 M NaAc 0.1 M Mes pH 6.4 Protein Buffer: 25 mM HEPES pH 7.5, 1 mM EDTA, 1 mM TCEP, 5% Glycerol, 150 mM NaCl |