6Q6Y

PI3K delta in complex with N(2chloro5phenylpyridin3yl)benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-08
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	141.690, 64.210, 116.370
Unit cell angles	90.00, 102.62, 90.00

Refinement procedure

Resolution	69.130 - 2.030
R-factor	0.175
Rwork	0.174
R-free	0.20900
RMSD bond length	0.010
RMSD bond angle	1.020
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]	69.132	2.178
High resolution limit [Å]	2.030	2.030
Rmerge	0.047	0.864
Number of reflections	51363	2551
<I/σ(I)>	14.3	1.3
Completeness [%]	78.0	20.9
Redundancy	3.3	3.1
CC(1/2)	0.999	0.448

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