3TTJ

Crystal Structure of JNK3 complexed with CC-359, a JNK inhibitor for the prevention of ischemia-reperfusion injury

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	298
Spacegroup name	P 21 21 21
Unit cell lengths	52.173, 70.733, 106.396
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.100 - 2.100
R-factor	0.20554
Rwork	0.202
R-free	0.27234
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.743
Data reduction software	MOSFLM
Data scaling software	d*TREK
Phasing software	REFMAC
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.900	16.090	2.170
High resolution limit [Å]	2.100	4.490	2.100
Rmerge	0.088	0.037	0.379
Number of reflections	23614
<I/σ(I)>	12.6	34.6	4.4
Completeness [%]	100.0
Redundancy	6.96

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	100mm MES, 25% PEG 400, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K