1UU3

Structure of human PDK1 kinase domain in complex with LY333531

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2003-02-15
Detector	ADSC CCD
Spacegroup name	P 32 2 1
Unit cell lengths	121.623, 121.623, 47.875
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.000 - 1.700
R-factor	0.174
Rwork	0.173
R-free	0.20400 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h1w
RMSD bond length	0.011 *
RMSD bond angle	1.450 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.044	0.278
Total number of observations	218856 *
Number of reflections	44644	4344 *
<I/σ(I)>	22.1	4.7
Completeness [%]	99.9	98.6
Redundancy	4.9	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7.5		2.1 M AMMONIUM SULPHATE 0.1 M TRIS-HCL PH 7.2

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PDK1	0.5 (mg/ml)
2	1	reservoir	DMSO	10 (mM)
3	1	drop		7.3 (mg/ml)