2R9S

c-Jun N-terminal Kinase 3 with 3,5-Disubstituted Quinoline inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-04-10
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.997
Spacegroup name	P 21 21 21
Unit cell lengths	68.318, 81.344, 123.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.630 - 2.400
R-factor	0.209
Rwork	0.205
R-free	0.29000
Starting model (for MR)	1jnk
RMSD bond length	0.025
RMSD bond angle	1.944
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.350
High resolution limit [Å]	2.270	4.890	2.270
Rmerge	0.056	0.026	0.507
Number of reflections	32372
<I/σ(I)>	15.6
Completeness [%]	99.2	99.5	93.9
Redundancy	6.9	6.9	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5.5	298	25-32% PEG 3350, 100mM NaCl, 1mM AMP-PCP, 2mM MgCl2, 0.4mM Zwittergent 314, 10%(v/v) ethylene glycol, pH 5.5, microbatch, temperature 298K