3APC

Crystal structure of human PI3K-gamma in complex with CH5132799

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	95
Detector technology	CCD
Collection date	2006-06-08
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	142.910, 67.550, 106.490
Unit cell angles	90.00, 95.74, 90.00

Refinement procedure

Resolution	51.920 - 2.544
R-factor	0.2387
Rwork	0.236
R-free	0.28990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e8y
RMSD bond length	0.008
RMSD bond angle	1.016
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.920	51.920	2.610
High resolution limit [Å]	2.544	11.380	2.540
Rmerge	0.037	0.020	0.560
Total number of observations		1268	9055
Number of reflections	33352
<I/σ(I)>	23.4
Completeness [%]	99.7	96.99	99.69
Redundancy	3.8	3.27	3.72

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	20% PEG3350, 0.2M (NH4)2SO4, 0.1M Tris-HCl, streak seeding, pH 7.2, vapor diffusion, hanging drop, temperature 293K