6ZAA

PI3K Delta in complex with methoxy(methylsulfamoyl)pyridinylN(methylpiperidinyl)dihydrobenzoxazinecarboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-11-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976251
Spacegroup name	C 1 2 1
Unit cell lengths	140.052, 64.561, 115.464
Unit cell angles	90.00, 101.99, 90.00

Refinement procedure

Resolution	68.500 - 2.520
R-factor	0.187
Rwork	0.184
R-free	0.25900
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	XDS
Data scaling software	autoPROC (1.1.7)
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.500	2.710
High resolution limit [Å]	2.520	2.520
Rmerge	0.054	0.878
Number of reflections	26470	4665
<I/σ(I)>	12.6	1.4
Completeness [%]	78.0
Redundancy	3.4
CC(1/2)	0.999	0.472

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