7R9V

Structure of PIK3CA with covalent inhibitor 19

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 6M
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	59.060, 134.620, 144.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.260 - 2.690
R-factor	0.2546
Rwork	0.253
R-free	0.29190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tuu
RMSD bond length	0.002
RMSD bond angle	0.455
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]	49.260	2.786
High resolution limit [Å]	2.690	2.690
Rmerge	0.070	2.373
Rmeas	0.076
Rpim	0.030	1.010
Number of reflections	32779	3221
<I/σ(I)>	16.49	0.96
Completeness [%]	99.7	99.47
Redundancy	6.5	6.4
CC(1/2)	0.999	0.465

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