4JPS

Co-crystal Structures of the Lipid Kinase PI3K alpha with Pan and Isoform Selective Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	104.865, 106.195, 133.667
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.2059
Rwork	0.205
R-free	0.22780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.990
Data scaling software	SCALA (3.3.20)
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	133.667	133.667	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.010	0.010
Number of reflections	98307
<I/σ(I)>	15.3	27.4	0.8
Completeness [%]	97.4	92.2	98.7
Redundancy	4.9	4.8	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	303	12% PEG 3350, 120MM KSCN, 6uL protein to 4uL well with streak seeding at 18C , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 303K