6DGT

Selective PI3K beta inhibitor bound to PI3K delta

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-01-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	63.517, 143.502, 221.256
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.056 - 2.601
R-factor	0.237
Rwork	0.231
R-free	0.31830
RMSD bond length	0.019
RMSD bond angle	1.894
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	EPMR
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.640
High resolution limit [Å]	2.600	2.600
Number of reflections	152619
<I/σ(I)>	15.467
Completeness [%]	99.8
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	25% peg 300, 0.1M tris pH 8.5