6Q73

PI3K delta in complex with N[2chloro5(3,6dihydro2Hpyran4yl)pyridin3yl]methanesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	DIAMOND
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-02-16
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9173
Spacegroup name	C 1 2 1
Unit cell lengths	141.770, 64.250, 116.320
Unit cell angles	90.00, 102.58, 90.00

Refinement procedure

Resolution	113.530 - 2.210
R-factor	0.176
Rwork	0.173
R-free	0.23200
RMSD bond length	0.010
RMSD bond angle	1.070
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]	113.530	2.384
High resolution limit [Å]	2.210	2.210
Rmerge	0.068	0.812
Number of reflections	39838	1990
<I/σ(I)>	10.7	1.4
Completeness [%]	77.5	19.3
Redundancy	3.5	3.5
CC(1/2)	0.998	0.556

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