6GVI

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

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	2016-02-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	59.330, 135.780, 143.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.150 - 2.900
R-factor	0.182
Rwork	0.180
R-free	0.23200
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	2.970
High resolution limit [Å]	2.900	2.900
Number of reflections	26250	1859
<I/σ(I)>	11.07	0.47
Completeness [%]	99.3	96.4
Redundancy	4.4

Crystallization Conditions

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