8EXL

Crystal structure of PI3K-alpha in complex with taselisib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	93
Detector technology	PIXEL
Collection date	2019-10-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97920
Spacegroup name	P 21 21 21
Unit cell lengths	58.365, 134.385, 141.693
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.253 - 1.989
R-factor	0.188
Rwork	0.187
R-free	0.22510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NULL
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000	35.000	2.030
High resolution limit [Å]	1.989	5.420	2.000
Rmerge	0.062	0.041	0.890
Rmeas	0.067	0.045	0.971
Rpim	0.026	0.018	0.383
Number of reflections	75693	4024	3685
<I/σ(I)>	9.2
Completeness [%]	98.4	97.2	97.6
Redundancy	6.4	6.3	6.1
CC(1/2)		0.998	0.697

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