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 |