3FML

P38 kinase crystal structure in complex with RO6224

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	45.272, 86.110, 124.963
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.730 - 2.100
R-factor	0.21599
Rwork	0.214
R-free	0.24518
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1P38
RMSD bond length	0.007
RMSD bond angle	1.024
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	2.180
High resolution limit [Å]	2.100	2.100
Number of reflections	25944
<I/σ(I)>		3.3
Completeness [%]	88.5	83.6
Redundancy	4.1	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