3FKN

P38 kinase crystal structure in complex with RO7125

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	CCD
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	45.461, 87.215, 124.869
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.860 - 2.000
R-factor	0.21456
Rwork	0.213
R-free	0.24210
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1P38
RMSD bond length	0.007
RMSD bond angle	0.982
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	2.000	2.000
Number of reflections	33873
<I/σ(I)>		1.8
Completeness [%]	98.1	87.4

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