6GVH

Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-4-chloro-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	58.110, 133.600, 141.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.500 - 2.740
R-factor	0.193
Rwork	0.190
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.080
Data reduction software	XDS
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.810
High resolution limit [Å]	2.740	2.740
Number of reflections	29412	2008
<I/σ(I)>	11.29	0.77
Completeness [%]	99.3	93.3
Redundancy	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	none