7POS

PI3 kinase delta in complex with 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-(5-{3-[4-(propan-2-yl)piperazin-1-yl]prop-1-yn-1-yl}pyridin-3-yl)pyridine-3-sulfonamide

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	2014-09-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	C 1 2 1
Unit cell lengths	142.250, 64.490, 116.490
Unit cell angles	90.00, 102.44, 90.00

Refinement procedure

Resolution	58.490 - 2.493
R-factor	0.1891
Rwork	0.187
R-free	0.23600
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	0.940
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	BUSTER (2.11.7 (6-FEB-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.490	2.580
High resolution limit [Å]	2.490	2.490
Rmerge	0.048	0.589
Number of reflections	35797	3383
<I/σ(I)>	14.2	1.8
Completeness [%]	98.8	95.2
Redundancy	3.4
CC(1/2)	0.999	0.614

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Morpheus screen condition G2: 0.1 M buffer system 1 pH 6.5, 0.1 M carboxylic acids, 30% ethylene glycol/PEG 8000