4O0X

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	2012-10-17
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979403
Spacegroup name	P 41 21 2
Unit cell lengths	64.877, 64.877, 184.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.513 - 2.483
R-factor	0.2053
Rwork	0.203
R-free	0.24160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.896
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.492
High resolution limit [Å]	2.480	2.483
Number of reflections	14703
Completeness [%]	100.0	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	277	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, HANGING DROP, temperature 277K