6PYR

Human PI3Kdelta in complex with Compound 2-10 ((3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-06-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	90.471, 108.078, 142.346
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.080 - 2.210
R-factor	0.2216
Rwork	0.221
R-free	0.25910
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.058
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.080	2.460
High resolution limit [Å]	2.210	2.210
Rmerge	0.040	0.598
Rmeas	0.045	0.042
Number of reflections	70018	19050
<I/σ(I)>	19.31	2.67
Completeness [%]	99.3	99.7
Redundancy	4.7	4.7
CC(1/2)	0.999	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	12-14% PEG6000, 100 mM MES/NaOH, pH 5.75, 5 mM DTT