5HKM

DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2007-10-22
Detector	PSI PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 32 2 1
Unit cell lengths	124.470, 124.470, 47.130
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.010 - 2.100
R-factor	0.228
Rwork	0.190
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1okz
RMSD bond length	0.010
RMSD bond angle	1.160
Data reduction software	XDS
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.230
High resolution limit [Å]	2.100	6.240	2.100
Rmerge	0.200	0.044	0.800
Rmeas	0.227	0.047	0.982
Total number of observations	145555
Number of reflections	23901	1008	3327
<I/σ(I)>	8.02	37.29	1.14
Completeness [%]	96.6	99.7	84
Redundancy	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.6	298	100 mM TRIS-HCl, 1.8 M NH4-sulfate