6ZAD

PI3K Delta in complex with methoxymethyloxathiatetraazatetracyclodocosahexaenedione

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	2014-12-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	141.430, 64.480, 116.660
Unit cell angles	90.00, 103.03, 90.00

Refinement procedure

Resolution	32.240 - 2.240
R-factor	0.177
Rwork	0.175
R-free	0.21400
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.450	2.300
High resolution limit [Å]	2.240	2.240
Rmerge	0.069	0.767
Number of reflections	48957	3683
<I/σ(I)>	12.1	2.1
Completeness [%]	98.9	99.8
Redundancy	3.3	3.4
CC(1/2)	0.998	0.671

Crystallization Conditions

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