7POR

PI3 kinase delta in complex with N-[2-(2-fluoro-4-{[4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)pyridin-4-yl]-2-methoxy-5-(morpholin-4-yl)pyridine-3-sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-03-17
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.965
Spacegroup name	C 1 2 1
Unit cell lengths	142.000, 64.200, 115.460
Unit cell angles	90.00, 102.27, 90.00

Refinement procedure

Resolution	58.270 - 2.260
R-factor	0.19
Rwork	0.188
R-free	0.22190
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	0.870
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]	58.270	2.340
High resolution limit [Å]	2.260	2.260
Rmerge	0.041	0.676
Number of reflections	47794	4664
<I/σ(I)>	14.5	1.6
Completeness [%]	99.8	99.9
Redundancy	3.5	3.5
CC(1/2)	0.999	0.609

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