2GFS

P38 Kinase Crystal Structure in complex with RO3201195

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
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	45.292, 86.480, 124.055
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.752
Rwork	0.205
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.232
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.810
High resolution limit [Å]	1.750	1.750
Rmerge	0.045	0.340
Number of reflections	44701	2763
<I/σ(I)>	17.7	1.96
Completeness [%]	89.4
Redundancy	4.1	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	293	50mM HEPES pH 7.6, 50mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K