4HYU

Crystal structure of JNK1 in complex with JIP1 peptide and 4-{4-[4-(3-Methanesulfonyl-propoxy)-indazol-1-yl]-pyrimidin-2-ylamino}-cyclohexan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	60.438, 81.769, 82.502
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.120 - 2.152
R-factor	0.23122
Rwork	0.229
R-free	0.26898
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ukh
RMSD bond length	0.008
RMSD bond angle	1.126
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.120	2.230
High resolution limit [Å]	2.150	2.150
Number of reflections	21746
<I/σ(I)>	16.6	1.74
Completeness [%]	95.4	71.3
Redundancy	6.4	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	289	20% PEG 3350, 0.2 M LiSO4, 0.1 M BIS-TRIS, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K