8EXU

Crystal structure of PI3K-alpha in complex with compound 30

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	93
Detector technology	CCD
Collection date	2015-02-25
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	58.641, 133.719, 140.952
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.460 - 2.680
R-factor	0.197
Rwork	0.196
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Null
RMSD bond length	0.009
RMSD bond angle	1.020
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]	30.000	30.000	2.800
High resolution limit [Å]	2.680	5.800	2.700
Rmerge	0.105	0.045	0.585
Rmeas	0.121	0.051	0.673
Rpim	0.058	0.024	0.323
Number of reflections	29573	2959	2968
<I/σ(I)>	10.4
Completeness [%]	94.1	88.3	95.7
Redundancy	3.8	3.8	3.8
CC(1/2)		0.998	0.772

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