8EXV

Crystal structure of PI3K-alpha in complex with compound 32

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	93
Detector technology	PIXEL
Collection date	2015-02-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97950
Spacegroup name	P 21 21 21
Unit cell lengths	58.720, 133.720, 141.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.630 - 2.480
R-factor	0.207
Rwork	0.205
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NULL
RMSD bond length	0.010
RMSD bond angle	1.050
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.480	5.380	2.500
Rmerge	0.086	0.042	0.830
Rmeas	0.095	0.046	0.911
Rpim	0.038	0.018	0.370
Number of reflections	38159	4221	3948
<I/σ(I)>	8.7
Completeness [%]	95.1	98.9	99.9
Redundancy	6.1	6.2	5.9
CC(1/2)		0.998	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	291	0.1M MES buffer pH 6.2, 16% PEG 20,000, 0.1M KCl