6OAC

PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine] bound to the PI3Ka catalytic subunit p110alpha

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-06-26
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	58.926, 135.511, 144.498
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.257 - 3.150
R-factor	0.2449
Rwork	0.242
R-free	0.28720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tuu
RMSD bond length	0.002
RMSD bond angle	0.415
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.260	3.360
High resolution limit [Å]	3.150	3.150
Rmerge	0.153	2.096
Rmeas	0.163	2.231
Rpim	0.056	0.756
Number of reflections	20690	3642
<I/σ(I)>	9.1
Completeness [%]	99.5	98.7
Redundancy	8.3	8.5
CC(1/2)	0.998	0.603

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	290	8% PEG6000, 0.6M Na Formate, 0.1M CHES pH 9.5, 5mM TCEP