7YL1

Crystal structure of JNK3 in complex with a fragment molecule

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-23
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	50.149, 71.985, 107.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.750 - 2.480
R-factor	0.20785
Rwork	0.204
R-free	0.29440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oy1
RMSD bond length	0.012
RMSD bond angle	1.605
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.750	2.550
High resolution limit [Å]	2.480	2.490
Rmerge	0.090	0.085
Number of reflections	13406	757
<I/σ(I)>	52.7
Completeness [%]	99.1
Redundancy	13.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.25	277	PEG MME 550, ethylene glycol, HEPES