3QCS

Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-[2-Amino-6-(4-morpholinyl)-4-pyrimidinyl]-1H-indazol-3-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Detector technology	CCD
Collection date	2008-07-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 32 2 1
Unit cell lengths	123.848, 123.848, 47.034
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.539 - 2.487
R-factor	0.1822
Rwork	0.174
R-free	0.25110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.963
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.487	5.380	2.487
Rmerge	0.091	0.052	0.484
Number of reflections	14774
<I/σ(I)>	12.6
Completeness [%]	99.8	99.8	98.8
Redundancy	10.2	10.6	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	1.9-2 M ammonium sulfate,0.1 M tris pH 9. and 5mM ATP 15-30% glycerol plus mother liquor mixed with inhibitor served as the cryo-protectant before being frozen in liquid nitrogen, VAPOR DIFFUSION, SITTING DROP, temperature 293K