3DA6

Crystal Structure of human JNK3 complexed with N-(3-methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2005-04-13
Detector	RIGAKU SATURN 92
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	52.483, 71.283, 106.957
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.720 - 2.000
R-factor	0.25931
Rwork	0.256
R-free	0.31951
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.029
RMSD bond angle	2.335
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.070
High resolution limit [Å]	2.000	2.000
Number of reflections	25873
Completeness [%]	92.7	98.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	100mM HEPES/HCl, pH7.5 , 20mM 2-Mercaptoethanol , 27% PEG 550MME, VAPOR DIFFUSION, HANGING DROP, temperature 277K