3NNV
Crystal structure of P38 alpha in complex with DP437
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-BM |
Synchrotron site | APS |
Beamline | 19-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-03-15 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.561, 86.334, 125.774 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.100 |
R-factor | 0.188 |
Rwork | 0.186 |
R-free | 0.23500 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 1.500 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.1.24) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.150 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.086 | |
Number of reflections | 29722 | |
<I/σ(I)> | 9.9 | |
Completeness [%] | 99.9 | 100 |
Redundancy | 7 | 7 |
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 |