1DI9

THE STRUCTURE OF P38 MITOGEN-ACTIVATED PROTEIN KINASE IN COMPLEX WITH 4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-03-25
Detector	RIGAKU RAXIS IIC
Spacegroup name	P 21 21 21
Unit cell lengths	45.176, 84.862, 127.015
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 * - 2.600
R-factor	0.206 *
Rwork	0.209
R-free	0.25100 *
RMSD bond length	0.010
RMSD bond angle	1.340
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000 *	2.760
High resolution limit [Å]	2.600	2.600
Rmerge	0.065 *	0.284
Total number of observations	88853 *
Number of reflections	14136 *
<I/σ(I)>	30.8
Completeness [%]	90.0 *	82.2
Redundancy	5.2	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.5	20 *	100MM HEPES, 250MM (NH4)2SO4, 30% PEG6000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	HEPES	50 (mM)	pH7.5
3	1	drop		300 (mM)
4	1	drop	dithiothreitol	1 (mM)
5	1	reservoir	PEG600	30 (%)
6	1	reservoir	ammonium sulfate	250 (mM)
7	1	reservoir	HEPES	100 (mM)	pH7.5