3FLS
P38 kinase crystal structure in complex with 6-(2,4-Difluoro-phenoxy)-2-((R)-2-methanesulfonyl-1-methyl-ethylamino)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
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) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.666, 86.759, 127.628 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.910 - 2.300 |
Rwork | 0.250 |
R-free | 0.29352 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.009 |
RMSD bond angle | 1.089 |
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 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Number of reflections | 18195 | |
<I/σ(I)> | 2.9 | |
Completeness [%] | 78.5 | 74 |
Redundancy | 3.4 | 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 |