4NJD

Structure of p21-activated kinase 4 with a novel inhibitor KY-04031

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	2013-06-22
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	65.559, 65.559, 183.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.360 - 2.500
R-factor	0.23907
Rwork	0.235
R-free	0.32136
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.782
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.500
Number of reflections	13855

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	297	0.6M sodium potassium tartrate, 0.1M Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 297K