8TS9

Human PI3K p85alpha/p110alpha H1047R bound to compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-06
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11584
Spacegroup name	P 21 21 21
Unit cell lengths	86.240, 120.469, 191.338
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	95.670 - 2.830
R-factor	0.2306
Rwork	0.230
R-free	0.25220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.516
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]	191.000	2.920
High resolution limit [Å]	2.830	2.830
Rmerge	0.088
Rmeas	0.096
Rpim	0.038
Number of reflections	48113	4366
<I/σ(I)>	10.4
Completeness [%]	99.9	100
Redundancy	6.5	6.5
CC(1/2)	0.999	0.495

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