5W85
CRYSTAL STRUCTURE OF IRAK-4 WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 9)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-02-01 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.00 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 88.440, 125.560, 141.330 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.720 - 2.250 |
R-factor | 0.227 |
Rwork | 0.227 |
R-free | 0.25100 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.120 |
Data reduction software | HKL-2000 ((DENZO)) |
Data scaling software | HKL-2000 ((SCALEPACK)) |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.330 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.057 | 0.352 |
Number of reflections | 35556 | |
<I/σ(I)> | 34.9 | 3.1 |
Completeness [%] | 93.9 | 72.2 |
Redundancy | 7.9 | 5.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | Null |