6HI9

PI3 Kinase Delta in complex with 3[6(oxan4yl)pyridin2yl]phenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	C 1 2 1
Unit cell lengths	141.910, 64.320, 116.140
Unit cell angles	90.00, 102.69, 90.00

Refinement procedure

Resolution	58.330 - 2.080
R-factor	0.177
Rwork	0.175
R-free	0.21300
RMSD bond length	0.010
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	autoBUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.330	2.150
High resolution limit [Å]	2.080	2.080
Rmerge	0.056	0.758
Number of reflections	60539	5780
<I/σ(I)>	13.1
Completeness [%]	98.5	96.3
Redundancy	3.5	3.5
CC(1/2)	0.999	0.555

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Morpheus condition: 0.1 M buffer system 1 pH 6.5, 0.1 M carboxylic acids, 30% ethylene glycol/PEG 8000