6XRL

Crystal structure of human PI3K-gamma in complex with inhibitor IPI-549

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	2018-11-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99997
Spacegroup name	C 1 2 1
Unit cell lengths	146.368, 68.370, 107.433
Unit cell angles	90.00, 94.52, 90.00

Refinement procedure

Resolution	44.930 - 2.990
R-factor	0.2038
Rwork	0.202
R-free	0.26940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	none
RMSD bond length	0.012
RMSD bond angle	1.712
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]	44.930	44.930	3.240
High resolution limit [Å]	2.990	20.140	2.990
Rmerge	0.046	0.017	0.435
Rmeas	0.057	0.021	0.531
Total number of observations	61623
Number of reflections	21106	67	4503
<I/σ(I)>	18.6	55.82	2.98
Completeness [%]	97.2	81.7	97.9
Redundancy	2.92	2.672	2.964
CC(1/2)	0.999	0.999	0.825

Crystallization Conditions

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