3FI2

Crystal structure of JNK3 with amino-pyrazole inhibitor, SR-3451

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-08-11
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	82.694, 124.525, 69.012
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.230 - 2.280
R-factor	0.1891
Rwork	0.180
R-free	0.26710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jnk
RMSD bond length	0.008
RMSD bond angle	1.194
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	PHENIX ((AutoMR))
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.280	2.280
Number of reflections	14193
Redundancy	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5.5	293	10mg/mL JNK3 mixed with 1mM AMP-PCP, 2mM MgCl2, 0.4mM Zwittergent 3-14, 10% ethylene. Crystals grown in 0.2M NaCl, 0.1M Bis-Tris, 28-31% PEG 3350, pH 5.5, Microbatch, temperature 293K