6XRN

Crystal structure of human PI3K-gamma in complex with Compound 17

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00002
Spacegroup name	C 1 2 1
Unit cell lengths	144.205, 68.173, 106.800
Unit cell angles	90.00, 95.26, 90.00

Refinement procedure

Resolution	44.780 - 2.960
R-factor	0.2252
Rwork	0.224
R-free	0.26950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.011
RMSD bond angle	1.664
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.780	44.780	3.210
High resolution limit [Å]	2.960	18.840	2.960
Rmerge	0.046	0.014	0.444
Rmeas	0.057	0.018	0.551
Total number of observations	60822
Number of reflections	21184	88	4545
<I/σ(I)>	18.51	57.77	2.68
Completeness [%]	97.3	87.1	98.1
Redundancy	2.871	2.75	2.756
CC(1/2)	0.999	0.999	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SMALL TUBES		277	PEG 4000, (NH4)2SO4, Na Form, Tris