8TGD

STX-478, a Mutant-Selective, Allosteric Inhibitor bound to H1047R PI3Kalpha

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-09
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.965459
Spacegroup name	P 1 21 1
Unit cell lengths	86.154, 124.502, 165.418
Unit cell angles	90.00, 92.86, 90.00

Refinement procedure

Resolution	34.420 - 2.928
R-factor	0.2192
Rwork	0.217
R-free	0.25160
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	0.890
Data reduction software	XDS (20170601)
Data scaling software	STARANISO (2.3.77)
Phasing software	BUSTER (2.11.8)
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.420	34.420	3.335
High resolution limit [Å]	2.928	6.985	2.928
Rmerge	0.097	0.030	0.987
Rmeas	0.109	0.034	1.104
Rpim	0.049	0.015	0.487
Number of reflections	55994	5599	5600
<I/σ(I)>	11.52	32.47	1.72
Completeness [%]	94.1	99.5	65.3
Redundancy	4.78	4.41	4.96
CC(1/2)	0.998	0.999	0.582

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	293	0.5 M NaCl, 0.1 M MES-NaOH pH 6.8, 5% w/v PEG 3350