3FLQ
P38 kinase crystal structure in complex with 6-(2,4-difluoro-phenoxy)-2-((s)-2-methanesulfonyl-1-methyl-ethylamino)-8-methyl-8h-pyrido[2,3-d]pyrimidin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.252, 85.869, 126.137 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.930 - 1.900 |
Rwork | 0.235 |
R-free | 0.27492 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.007 |
RMSD bond angle | 1.000 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Number of reflections | 35972 | |
<I/σ(I)> | 2.2 | |
Completeness [%] | 90.5 | 91 |
Redundancy | 3.6 | 3.3 |
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 |