3TTI

Crystal Structure of JNK3 complexed with CC-930, an orally active anti-fibrotic JNK inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	298
Detector technology	CCD
Collection date	2011-06-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	52.189, 71.202, 106.813
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.060 - 2.200
R-factor	0.2464
Rwork	0.242
R-free	0.33530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.557
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.080	0.030	0.527
Number of reflections	19314
<I/σ(I)>	10.8
Completeness [%]	92.3	82.6	96.3
Redundancy	3	3.1	2.9

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