8TSC

Human PI3K p85alpha/p110alpha H1047R bound to compound 3

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	2022-05-16
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.03321
Spacegroup name	P 21 21 21
Unit cell lengths	85.561, 120.281, 190.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.720 - 3.620
R-factor	0.218
Rwork	0.216
R-free	0.25450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.572
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]	69.720	3.820
High resolution limit [Å]	3.620	3.620
Rmerge	0.108
Rmeas	0.118
Rpim	0.046
Number of reflections	23105	3317
<I/σ(I)>	10.5
Completeness [%]	99.9	100
Redundancy	6.4	7
CC(1/2)	0.998	0.776

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