6HI1

PI3 Kinase Delta in complex with 3[6(morpholin4yl)pyridin2yl]phenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	141.570, 64.360, 116.300
Unit cell angles	90.00, 103.24, 90.00

Refinement procedure

Resolution	30.310 - 2.070
R-factor	0.2134
Rwork	0.211
R-free	0.25390
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	autoBUSTER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.000	2.120
High resolution limit [Å]	2.070	2.070
Rmerge	0.061	0.662
Number of reflections	61934	4553
<I/σ(I)>	12.1	2
Completeness [%]	99.4	100
Redundancy	3.3	3.4
CC(1/2)	0.997	0.575

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