8SC8

Structure of PI3KG in complex with MTX-531

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	2022-11-11
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.965459
Spacegroup name	C 1 2 1
Unit cell lengths	143.934, 67.452, 106.983
Unit cell angles	90.00, 95.27, 90.00

Refinement procedure

Resolution	33.726 - 2.687
Rwork	0.195
R-free	0.25330
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.003
RMSD bond angle	0.812
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.7.9)
Phasing software	REFMAC (5.8.0352)
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.726	33.726	2.975
High resolution limit [Å]	2.687	6.248	2.687
Rmerge	0.072	0.033	1.221
Rmeas	0.079	0.036	1.338
Rpim	0.032	0.015	0.541
Total number of observations	143017	12847	14204
Number of reflections	23452	2344	2346
<I/σ(I)>	13.96	34.85	1.34
Completeness [%]	91.6	99.2	53.7
Completeness (spherical) [%]	81.6	99.2	31.3
Completeness (ellipsoidal) [%]	91.6	99.2	53.7
Redundancy	6.1	5.48	6.05
CC(1/2)	0.998	0.998	0.547
Anomalous completeness (spherical)	81.0	99.2	31.1
Anomalous completeness	91.0	99.2	53.1
Anomalous redundancy	3.1	2.9	3.1
CC(ano)	-0.362	-0.477	0.004
|DANO|/σ(DANO)	0.7	0.6	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.977 Å	0.900, 0.900, 0.900
2.734 Å	0.000, 0.000, 0.000
2.680 Å	-0.435, -0.435, -0.435
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	293	0.2 M Lithium Sulfate, 0.1 M TRIS-HCl pH 8.2, 15% w/v PEG 4000