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