8TSA

Human PI3K p85alpha/p110alpha H1047R bound to compound 2

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	86.332, 120.376, 190.984
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	95.490 - 2.510
R-factor	0.242
Rwork	0.241
R-free	0.27600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.478
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]	191.020	2.570
High resolution limit [Å]	2.510	2.510
Rmerge	0.056
Rmeas	0.061
Rpim	0.024
Number of reflections	68734	4533
<I/σ(I)>	15.6
Completeness [%]	99.9	99.8
Redundancy	6.6	6.9
CC(1/2)	1.000	0.227

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