1H1W

High resolution crystal structure of the human PDK1 catalytic domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2002-03-04
Detector	ADSC CCD
Spacegroup name	P 32 2 1
Unit cell lengths	123.013, 123.013, 47.624
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.000 * - 2.000
R-factor	0.196
Rwork	0.196
R-free	0.22200 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ydb
RMSD bond length	0.005
RMSD bond angle	21.600 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.091	0.454
Total number of observations	77315 *
Number of reflections	27643
<I/σ(I)>	7.3	2
Completeness [%]	98.0	93.5
Redundancy	2.8	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	8.5	20 *	0.1 M TRIS/HCL PH 8.5, 2.0 M AMMONIUM SULPHATE, 16.6 MM ATP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	EDTA	100 (mM)
2	1	drop	Tris-HCl	0.1 (M)	pH8.5
3	1	drop	ammonium sulfate	2.0 (M)
4	1	drop	ATP	16.6 (mM)
5	1	reservoir	Tris-HCl	0.1 (M)	pH8.5
6	1	reservoir	ammonium sulfate	2.0 (M)
7	1	reservoir	ATP	16.6 (mM)