8TDU

STX-478, a Mutant-Selective, Allosteric Inhibitor bound to PI3Kalpha

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	CCD
Collection date	2022-07-15
Detector	RIGAKU JUPITER 210
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	86.340, 124.720, 165.840
Unit cell angles	90.00, 92.80, 90.00

Refinement procedure

Resolution	48.770 - 3.110
R-factor	0.21098
Rwork	0.208
R-free	0.26653
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.770	3.190
High resolution limit [Å]	3.110	3.110
Rmerge	0.088	0.841
Rmeas	0.095	0.908
Rpim	0.036	0.340
Total number of observations		31345
Number of reflections	63223	4440
<I/σ(I)>	14.4	2.3
Completeness [%]	100.0
Redundancy	6.9	7.1
CC(1/2)	0.999	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	0.1 M MES pH 6.8, 500mM NaCl, 8% w/v PEG 3350