8TWY

Structure of PIK3CA with covalent inhibitor ALO26

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	2023-08-09
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.95372
Spacegroup name	P 21 21 21
Unit cell lengths	59.130, 135.410, 143.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.700 - 2.670
R-factor	0.2276
Rwork	0.225
R-free	0.26130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.671
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.700	2.730
High resolution limit [Å]	2.670	2.670
Rmerge	0.113	3.760
Number of reflections	33570	2466
<I/σ(I)>	15.7	0.77
Completeness [%]	99.9	100
Redundancy	13.5
CC(1/2)	0.990	0.525

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	PEG6000 10-15%, 0.6 M sodium formate, 0.1 M CHES pH 9.5-10.5, 5 mM TCEP