7K71

Crystal structure of PI3Kalpha inhibitor 4-0686

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-15
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	58.680, 135.280, 142.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.370 - 2.900
R-factor	0.2438
Rwork	0.243
R-free	0.25860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal
RMSD bond length	0.009
RMSD bond angle	0.920
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.080	2.650
High resolution limit [Å]	2.560	2.560
Number of reflections	32610	2358
<I/σ(I)>	11.2
Completeness [%]	87.5
Redundancy	1.7
CC(1/2)	0.999	0.085

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		286	8% (w/v) PEG 6000, 0.1 M CHES pH 9.75, 0.64 M sodium formate, 5 mM TCEP pH 7