3S4Q
P38 alpha kinase complexed with a pyrazolo-triazine based inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-BM |
Synchrotron site | APS |
Beamline | 17-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2002-04-17 |
Detector | MAR CCD 165 mm |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.340, 71.500, 73.490 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 21.020 - 2.270 |
R-factor | 0.2604 |
Rwork | 0.257 |
R-free | 0.32680 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.170 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | BUSTER (2.9.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 71.500 | 2.390 |
High resolution limit [Å] | 2.270 | 2.270 |
Rmerge | 0.079 | 0.359 |
Number of reflections | 16132 | |
<I/σ(I)> | 12.2 | 3.5 |
Completeness [%] | 96.2 | 99.1 |
Redundancy | 4.9 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 1-6% (W/V) PEG-4K 50 MM MES, PH 6.0, 5 MM MAGNESIUM SULFATE |