5K75
IRAK4 in complex with Compound 1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-05-02 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 144.870, 141.620, 88.060 |
Unit cell angles | 90.00, 125.92, 90.00 |
Refinement procedure
Resolution | 45.180 - 2.030 |
R-factor | 0.24 |
Rwork | 0.239 |
R-free | 0.25300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2nru |
RMSD bond length | 0.010 |
RMSD bond angle | 1.110 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.23) |
Phasing software | MOLREP |
Refinement software | BUSTER-TNT (2.11.7) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 58.860 | 45.180 | 2.140 |
High resolution limit [Å] | 2.030 | 6.420 | 2.030 |
Rmerge | 0.038 | 0.022 | 0.699 |
Number of reflections | 89974 | ||
<I/σ(I)> | 20.4 | ||
Completeness [%] | 97.0 | 99.5 | 89.3 |
Redundancy | 4.8 | 4.5 | 4.9 |
CC(1/2) | 1.000 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 2.5 ammonium sulfate, 0.1 M Hepes pH 7.2 |