3NNX

Crystal structure of phosphorylated P38 alpha in complex with DP802

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2006-06-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	C 1 2 1
Unit cell lengths	87.825, 62.723, 90.130
Unit cell angles	90.00, 110.74, 90.00

Refinement procedure

Resolution	41.070 - 2.280
R-factor	0.222
Rwork	0.218
R-free	0.28500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.871
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.4.0067)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.360
High resolution limit [Å]	2.280	2.280
Rmerge	0.129
Number of reflections	20404
<I/σ(I)>	9
Completeness [%]	96.6	91.2
Redundancy	6.2	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	290	25% PEG 3350, 100MM SODIUM ACETATE PH 4.5, CO-CRSTALLIZED WITH COMPOUND, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K