3GFE

Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridinone Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-07
Detector	ADSC QUANTUM 315
Wavelength(s)	0.99990
Spacegroup name	P 21 21 21
Unit cell lengths	45.419, 87.708, 122.332
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.850 - 2.100
R-factor	0.21818
Rwork	0.216
R-free	0.25011
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.017
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (1.3.2)
Refinement software	REFMAC (5.2.0019)

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	28092
Completeness [%]	96.0	78.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	25% PEG 3350, 0.2M Magnesium Chloride, 0.1M Bis-Tris, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K