3D83

Crystal structure of P38 kinase in complex with a biphenyl amide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	CCD
Collection date	2001-06-27
Detector	ADSC QUANTUM 4
Wavelength(s)	0.87000
Spacegroup name	P 21 21 21
Unit cell lengths	46.240, 86.523, 127.108
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.900
R-factor	0.177
Rwork	0.175
R-free	0.21800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1wfc
RMSD bond length	0.017
RMSD bond angle	1.378
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.3.0006)
Refinement software	REFMAC (5.3.0006)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.053	0.524
Number of reflections	34124
<I/σ(I)>	12.9	1.7
Completeness [%]	82.4	72.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	Authors suggest to see publication for details, pH 6.5, VAPOR DIFFUSION, temperature 293K