3APF

Crystal structure of human PI3K-gamma in complex with CH5039699

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	2005-10-13
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	144.220, 67.870, 106.600
Unit cell angles	90.00, 95.38, 90.00

Refinement procedure

Resolution	62.230 - 2.820
R-factor	0.2449
Rwork	0.241
R-free	0.31480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e8y
RMSD bond length	0.012
RMSD bond angle	1.414
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]	62.235	62.230	2.890
High resolution limit [Å]	2.816	12.590	2.820
Rmerge	0.049	0.020	0.690
Total number of observations		975	6881
Number of reflections	24974
<I/σ(I)>	18.3
Completeness [%]	99.4	94.78	99.17
Redundancy	3.7	3.34	3.77

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