3E93

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	2001-11-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	45.768, 86.044, 126.285
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.171
Rwork	0.169
R-free	0.22800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1wfc
RMSD bond length	0.013
RMSD bond angle	1.244
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.0)
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	0.076	0.506
Number of reflections	31814
<I/σ(I)>	14.1	2.1
Completeness [%]	91.8	89.2

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