5OQ4

PQR309 - a Potent, Brain-Penetrant, Orally Bioavailable, pan-Class I PI3K/mTOR Inhibitor as Clinical Candidate in Oncology

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00715
Spacegroup name	C 1 2 1
Unit cell lengths	139.490, 67.360, 103.610
Unit cell angles	90.00, 96.94, 90.00

Refinement procedure

Resolution	61.000 - 2.700
R-factor	0.19981
Rwork	0.196
R-free	0.26422
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e8y
RMSD bond length	0.020
RMSD bond angle	1.980
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.000	2.850
High resolution limit [Å]	2.700	2.700
Rmerge	0.062	0.490
Rpim	0.040	0.308
Number of reflections	24608	3581
<I/σ(I)>	12.6	2.4
Completeness [%]	97.0	92.9
Redundancy	3.4	3.3
CC(1/2)	0.998	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	290.15	16% PEG 4000, 250mM (NH4)2SO4 and 100mM Tris pH7.5