5JHB

Structure of Phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKin3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-10-02
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9793
Spacegroup name	C 1 2 1
Unit cell lengths	142.530, 67.600, 106.550
Unit cell angles	90.00, 96.23, 90.00

Refinement procedure

Resolution	62.080 - 2.480
R-factor	0.2332
Rwork	0.231
R-free	0.27710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sd5
RMSD bond length	0.003
RMSD bond angle	0.578
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.080	62.080	2.540
High resolution limit [Å]	2.480	11.090	2.480
Rmerge	0.036	0.025	0.553
Rmeas	0.043
Rpim	0.024
Total number of observations	113523
Number of reflections	35274
<I/σ(I)>	17.5
Completeness [%]	98.1	94.9	99.5
Redundancy	3.2	2.9	3.3
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	17% PEG 4000, 250 mM (NH4)2SO4 and 100mM Tris pH-7.5