3APD

Crystal structure of human PI3K-gamma in complex with CH5108134

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	95
Detector technology	CCD
Collection date	2006-05-25
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	142.950, 67.460, 106.280
Unit cell angles	90.00, 95.68, 90.00

Refinement procedure

Resolution	60.950 - 2.550
R-factor	0.2532
Rwork	0.250
R-free	0.31620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e8y
RMSD bond length	0.008
RMSD bond angle	1.080
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]	60.953	60.950	2.610
High resolution limit [Å]	2.548	11.390	2.550
Rmerge	0.046	0.020	0.680
Total number of observations		1250	9107
Number of reflections	33084
<I/σ(I)>	17.7
Completeness [%]	99.7	97.37	99.41
Redundancy	3.7	3.25	3.76

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