7POP

PI3 kinase delta in complex with 5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyridin-4-yl]pyridine-3-sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	142.357, 64.389, 116.571
Unit cell angles	90.00, 102.25, 90.00

Refinement procedure

Resolution	40.100 - 2.491
R-factor	0.1896
Rwork	0.187
R-free	0.24960
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	0.930
Data reduction software	autoPROC
Data scaling software	STARANISO
Refinement software	BUSTER (2.11.7 (20-MAY-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.100	2.597
High resolution limit [Å]	2.491	2.491
Rmerge	0.060	1.087
Number of reflections	29603	1481
<I/σ(I)>	10.8	0.9
Completeness [%]	81.4	34.8
Redundancy	3.3	3.2
CC(1/2)	0.999	0.306

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