6T3C

Crystal structure of PI3Kgamma in complex with DNA-PK inhibitor AZD7648

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97626
Spacegroup name	C 1 2 1
Unit cell lengths	140.371, 66.636, 106.144
Unit cell angles	90.00, 96.40, 90.00

Refinement procedure

Resolution	38.740 - 2.620
R-factor	0.202
Rwork	0.200
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fhk
RMSD bond length	0.010
RMSD bond angle	1.020
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.6.1)
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.979	2.870
High resolution limit [Å]	2.620	2.620
Rmerge	0.058	0.861
Rmeas	0.070	1.030
Rpim	0.038	0.559
Number of reflections	22763	1139
<I/σ(I)>	9.7	1.2
Completeness [%]	91.7	44.5
Redundancy	3.2	3.3
CC(1/2)	0.998	0.388

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	293	20 % PEG3350, 0.175 M ammonium sulfate, 0.001 M TCEP, 0.1 M Hepes pH 8.0