3FI4

P38 kinase crystal structure in complex with RO4499

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Spacegroup name	P 21 21 21
Unit cell lengths	45.524, 85.828, 123.859
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.910 - 2.200
R-factor	0.21179
Rwork	0.210
R-free	0.23772
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1P38
RMSD bond length	0.008
RMSD bond angle	1.031
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.000	2.300
High resolution limit [Å]	2.200	2.200
Number of reflections	24218
<I/σ(I)>		2.9
Completeness [%]	95.3

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