3KQ7

Structure of human p38alpha with N-[4-methyl-3-(6-{[2-(1-methylpyrrolidin-2-yl)ethyl]amino}pyridine-3-amido)phenyl]-2-(morpholin-4-yl)pyridine-4-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-08-31
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	45.427, 84.354, 125.508
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.720 - 1.800
R-factor	0.18997
Rwork	0.188
R-free	0.23289
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wfc
RMSD bond length	0.026
RMSD bond angle	2.118
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.760	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.050	0.296
Number of reflections	45051
<I/σ(I)>	11.6	2.3
Completeness [%]	98.9	92.7
Redundancy	3.26	1.81

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	296	14-16%(w/v) PEG8000, 300mM Magnesium acetate, 100mM Hepes pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 296K