4WWO

Crystal structure of human PI3K-gamma in complex with phenylquinoline inhibitor N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-29
Detector	MAR CCD 165 mm
Wavelength(s)	0.9793
Spacegroup name	C 1 2 1
Unit cell lengths	145.901, 68.175, 107.381
Unit cell angles	90.00, 95.39, 90.00

Refinement procedure

Resolution	30.000 - 2.300
R-factor	0.2218
Rwork	0.219
R-free	0.27370
RMSD bond length	0.008
RMSD bond angle	1.137
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.048	0.038	0.678
Total number of observations	177033
Number of reflections	46753
<I/σ(I)>	18.7
Completeness [%]	99.7	97.4	100
Redundancy	3.8	3.6	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	298	21% PEG 3350, 100 mM Tris (pH 7.3), 250 mM ammonium sulfate, 1 mM dithiothreitol