3QK0

Crystal structure of PI3K-gamma in complex with benzothiazole 82

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-09-10
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	144.525, 67.835, 107.096
Unit cell angles	90.00, 95.34, 90.00

Refinement procedure

Resolution	30.000 - 2.850
R-factor	0.2289
Rwork	0.226
R-free	0.27710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e8y
RMSD bond length	0.007
RMSD bond angle	1.054
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.950
High resolution limit [Å]	2.850	6.120	2.850
Rmerge	0.058	0.028	0.574
Number of reflections	24209
<I/σ(I)>	18.9		2.19
Completeness [%]	99.4	99.1	96.9
Redundancy	3.4	3.4	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	21% PEG 3350, 240 mM ammonium sulfate, 2 mM dithiothreitol, 100 mM Tris, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K