8TSB

Human PI3K p85alpha/p110alpha bound to compound 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-30
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	87.871, 119.947, 189.317
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.540 - 3.530
R-factor	0.2182
Rwork	0.216
R-free	0.25550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.501
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	101.320	3.730
High resolution limit [Å]	3.530	3.530
Rmerge	0.082
Rmeas	0.089
Rpim	0.046
Number of reflections	24449	2827
<I/σ(I)>	12.8
Completeness [%]	96.8	78.6
Redundancy	6.6	6.8
CC(1/2)	0.998	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M Hepes pH 7.5, 9% PEG-3350