6O95
Structure of the IRAK4 kinase domain with compound 41
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-03-25 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 141.838, 140.615, 87.559 |
Unit cell angles | 90.00, 123.71, 90.00 |
Refinement procedure
Resolution | 72.840 - 1.770 |
R-factor | 0.19 |
Rwork | 0.188 |
R-free | 0.21700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | in house |
RMSD bond length | 0.010 |
RMSD bond angle | 1.310 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.840 | 1.860 |
High resolution limit [Å] | 1.770 | 1.770 |
Rmerge | 0.037 | 0.475 |
Number of reflections | 138183 | 20270 |
<I/σ(I)> | 17.2 | 2.4 |
Completeness [%] | 99.5 | 100 |
Redundancy | 3.7 | 3.7 |
CC(1/2) | 0.999 | 0.806 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 2.6-2.9 M Ammonium Sulfate, Hepes |