3NNW
Crystal structure of P38 alpha in complex with DP802
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-10-15 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.551, 85.956, 126.584 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.880 - 1.890 |
| R-factor | 0.169 |
| Rwork | 0.167 |
| R-free | 0.21300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.553 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.880 | 1.960 |
| High resolution limit [Å] | 1.890 | 1.890 |
| Rmerge | 0.079 | |
| Number of reflections | 38192 | |
| <I/σ(I)> | 10.3 | |
| Completeness [%] | 93.5 | 65.8 |
| Redundancy | 6.1 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 290 | 20% PEG 3350, 200MM LITIUM CITRATE, SOAKED WITH COMPOUND, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K, pH 7.0 |
