5IS5

Discovery and Pharmacological Characterization of Novel Quinazoline-based PI3K delta-selective Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-10-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	141.460, 64.320, 116.640
Unit cell angles	90.00, 103.20, 90.00

Refinement procedure

Resolution	65.950 - 2.850
Rwork	0.229
R-free	0.27090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xwf
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.870	2.680
High resolution limit [Å]	2.850	2.610
Rmerge	0.229
Number of reflections	23618
<I/σ(I)>	11.74
Completeness [%]	97.7
Redundancy	3.29

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	13 mM NaNO4, 13 mM ammonium sulfate, 13 mM Na2HPO4, 16.4 (v/v) % glycerol, 13 % (w/v) PEG4000, 0.1M imidazole pH6.8