2PE1

CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) {2-Oxo-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-2,3-dihydro-1H-indol-5-yl}-urea {BX-517} COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2003-10-02
Detector	ADSC QUANTUM 4
Spacegroup name	P 32 2 1
Unit cell lengths	125.234, 125.234, 47.696
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.910 - 2.140
R-factor	0.224
Rwork	0.222
R-free	0.28200
Structure solution method	DIFFERENCE FOURIER PLUS REFINEMENT
RMSD bond length	0.006
RMSD bond angle	0.900
Data reduction software	X-GEN
Data scaling software	X-GEN
Phasing software	CNX
Refinement software	CNX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.270
High resolution limit [Å]	2.140	2.140
Number of reflections	23847
<I/σ(I)>	5.89	1.7
Completeness [%]	99.5	99
Redundancy	3.36	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5	298	AMMONIUM SULFATE, TRIS, EDTA, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 7.50