3TL5

Discovery of GDC-0980: a Potent, Selective, and Orally Available Class I Phosphatidylinositol 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Kinase Inhibitor for the Treatment of Cancer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-15
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	140.865, 67.012, 105.812
Unit cell angles	90.00, 96.77, 90.00

Refinement procedure

Resolution	61.673 - 2.788
R-factor	0.2028
Rwork	0.199
R-free	0.26670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e8x
RMSD bond length	0.013
RMSD bond angle	2.195
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	105.074	20.000	3.000
High resolution limit [Å]	2.783	6.190	2.783
Rmerge	0.071	0.048	0.365
Number of reflections	24244
<I/σ(I)>	13.8
Completeness [%]	97.5	99.5	83.3
Redundancy	3.5	3.5	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	289	PEG3350, 0.2 M ammonium sulfate, 0.1 M Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K