3FMJ
P38 kinase crystal structure in complex with 4-(5-Methyl-3-phenyl-isoxazol-4-yl)-pyrimidin-2-ylamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.735, 85.699, 126.878 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.100 - 2.000 |
R-factor | 0.2167 |
Rwork | 0.214 |
R-free | 0.26817 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1P38 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.994 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Number of reflections | 27285 | |
<I/σ(I)> | 3.7 | |
Completeness [%] | 78.7 | 80.3 |
Redundancy | 2.9 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.6 | 290 | 50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 290K |