7R9Y

Structure of PIK3CA with covalent inhibitor 22

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	59.100, 134.410, 145.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.570 - 2.850
R-factor	0.2493
Rwork	0.247
R-free	0.28750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tuu
RMSD bond length	0.002
RMSD bond angle	0.442
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.570	2.952
High resolution limit [Å]	2.850	2.850
Rmerge	0.062	1.348
Rmeas	0.067
Rpim	0.026	0.562
Number of reflections	27775	2731
<I/σ(I)>	19.26	1.82
Completeness [%]	97.5	96.4
Redundancy	6.5	6.6
CC(1/2)	0.999	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	PEG6000 8%, 0.6 M sodium formate, 0.1 M CHES pH 9.4, 5 mM TCEP