4KKH

The crystal structure of inhibitor-bound JNK3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-23
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	52.324, 71.499, 107.081
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.450 - 2.000
R-factor	0.23151
Rwork	0.229
R-free	0.27676
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.109
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall
Low resolution limit [Å]	37.450
High resolution limit [Å]	2.000
Number of reflections	26471

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.25	277	16% PEG MME 550, 10% Ethylene glycol, 0.1 M Hepes, 10 mM TCEP, pH 7.25, VAPOR DIFFUSION, HANGING DROP, temperature 277K