6Q74

PI3K delta in complex with 1benzylN[5(3,6dihydro2Hpyran4yl)2methoxypyridin3yl]2methyl1Himidazole4sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	DIAMOND
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-30
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	141.280, 63.960, 116.220
Unit cell angles	90.00, 102.16, 90.00

Refinement procedure

Resolution	56.810 - 2.480
R-factor	0.178
Rwork	0.174
R-free	0.24900
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]	56.810	2.580
High resolution limit [Å]	2.480	2.480
Rmerge	0.058	0.950
Number of reflections	30935	1543
<I/σ(I)>	12.7
Completeness [%]	84.9	37
Redundancy	3.3	3.2
CC(1/2)	0.999	0.403

Crystallization Conditions

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