3QCX

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	160
Detector technology	CCD
Collection date	2008-12-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.1271
Spacegroup name	P 32 2 1
Unit cell lengths	123.352, 123.352, 46.963
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.374 - 2.300
R-factor	0.1841
Rwork	0.179
R-free	0.22520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.353
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.077	0.037	0.537
Number of reflections	18547
<I/σ(I)>	12
Completeness [%]	100.0	99.9	99.7
Redundancy	4.9	5	4.3

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