3E92

Crystal Structure of P38 Kinase in Complex with A Biaryl Amide Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-01-21
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	45.516, 86.224, 124.191
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.174
Rwork	0.172
R-free	0.21600
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1wfc
RMSD bond length	0.016
RMSD bond angle	1.547
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.1.05)
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.059	0.554
Number of reflections	29459
<I/σ(I)>	18.4	1.9
Completeness [%]	87.1	69.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	18-22% PEG 5000MME, 0.18M ammonium sulphate, 3-4% jeffamine, 0.1M ADA, pH 6.5, VAPOR DIFFUSION, temperature 293K