4JDJ

Crystal structure of Serine/threonine-protein kinase PAK 4 F461V mutant in complex with Paktide T peptide substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-21
Detector	ADSC QUANTUM 315
Wavelength(s)	1.10000
Spacegroup name	P 41 21 2
Unit cell lengths	61.790, 61.790, 181.727
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.19707
Rwork	0.195
R-free	0.24387
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fif
RMSD bond length	0.007
RMSD bond angle	1.179
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]	50.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.089	0.690
<I/σ(I)>	17.536	2.208
Completeness [%]	100.0	99.8
Redundancy	6	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	0.1 M Tris-HCl, 1.5 - 2.0 M Na acetate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K