2O0U

Crystal structure of human JNK3 complexed with N-{3-cyano-6-[3-(1-piperidinyl)propanoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl}-1-naphthalenecarboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2002-10-07
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9326
Spacegroup name	P 21 21 21
Unit cell lengths	52.793, 71.653, 107.857
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.660 - 2.100
R-factor	0.225
Rwork	0.223
R-free	0.28300
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.017
RMSD bond angle	1.877
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.3.0006)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.030
High resolution limit [Å]	2.000	5.410	2.000
Rmerge	0.049	0.042	0.281
Number of reflections	27722
<I/σ(I)>	21.4
Completeness [%]	97.2	86.5	97.1
Redundancy	4.4	4.2	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	50mM Tris/HCl, 18-22% PEG3350, 0.2M KF, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K