4H3B

Crystal Structure of JNK3 in Complex with SAB Peptide

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	PIXEL
Collection date	2011-01-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.17
Spacegroup name	P 31
Unit cell lengths	84.520, 84.520, 127.250
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.700 - 2.080
R-factor	0.187
Rwork	0.186
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jnk
RMSD bond length	0.008
RMSD bond angle	1.123
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.7.1_743)
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.196	36.710	1.800
High resolution limit [Å]	1.721	4.240	1.721
Number of reflections	73519
<I/σ(I)>	33.2
Completeness [%]	99.6	99.1	55.2
Redundancy	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	294	0.2 M sodium chloride, 0.1 M Bis-Tris, 28-31% PEG3350, pH 5.5, VAPOR DIFFUSION, temperature 294.0K