4O0V

Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	93
Detector technology	CCD
Collection date	2011-11-09
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 41 21 2
Unit cell lengths	65.473, 65.473, 180.532
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.845 - 2.800
R-factor	0.2038
Rwork	0.201
R-free	0.25310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.753
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.900
High resolution limit [Å]	2.800	2.800
Number of reflections	9235
Completeness [%]	95.6	97.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	277	500 uL of 0.2 M Tri-Potassium citrate and 20% PEG3350 in the reservoir, and drops set up by mixing 1.0 uL of reservoir solution and 1.0 uL of protein, pH 8.3, VAPOR DIFFUSION, SITTING DROP, temperature 277K