4A55

Crystal structure of p110alpha in complex with iSH2 of p85alpha and the inhibitor PIK-108

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-11
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	I 2 2 2
Unit cell lengths	136.092, 147.184, 226.478
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	123.410 - 3.500
R-factor	0.18528
Rwork	0.183
R-free	0.22777
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rd0
RMSD bond length	0.012
RMSD bond angle	1.527
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.7.0002)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.300	3.700
High resolution limit [Å]	3.500	3.500
Rmerge	0.280
Number of reflections	29059
<I/σ(I)>	10.2	1.6
Completeness [%]	100.0	100
Redundancy	19.2	19.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.4		0.1 M NAK PHOSPHATE PH 6.4, 0.14 M NH4H2SO4, 0.1 M NA FORMATE, 0.42 M NA2SO4, 15% ETHYLENE GLYCOL
1		6.4		0.1 M NAK PHOSPHATE PH 6.4, 0.14 M NH4H2SO4, 0.1 M NA FORMATE, 0.42 M NA2SO4, 15% ETHYLENE GLYCOL