6T3B

Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 4)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	C 1 2 1
Unit cell lengths	141.045, 67.185, 105.873
Unit cell angles	90.00, 96.64, 90.00

Refinement procedure

Resolution	39.900 - 3.010
R-factor	0.231
Rwork	0.229
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	unpublished
RMSD bond length	0.008
RMSD bond angle	0.940
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	AMoRE
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.600	3.120
High resolution limit [Å]	3.010	3.010
Rmerge	0.089	0.984
Rmeas	0.107	1.172
Rpim	0.058	0.629
Total number of observations	62352	4944
Number of reflections	19204	1602
<I/σ(I)>	8.5	1
Completeness [%]	97.4	83.9
Redundancy	3.2	3.1
CC(1/2)	0.998	0.496

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