4AWI
Human Jnk1alpha kinase with 4-phenyl-7-azaindole IKK2 inhibitor.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF |
| Synchrotron site | ESRF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-07-01 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.438, 72.747, 110.155 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.500 - 1.910 |
| R-factor | 0.18769 |
| Rwork | 0.186 |
| R-free | 0.21941 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.012 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.300 | 2.000 |
| High resolution limit [Å] | 1.910 | 1.910 |
| Rmerge | 0.060 | 0.390 |
| Number of reflections | 27663 | |
| <I/σ(I)> | 10.2 | 2.3 |
| Completeness [%] | 89.3 | 86.4 |
| Redundancy | 2.8 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 0.05 M AMMONIUM SULFATE, 0.05 M BIS-TRIS PH 6.5, 30% V/V PENTAERYTHRITOL (15/4 EO/OH) |
