5UK8

The co-structure of (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine and a rationally designed PI3K-alpha mutant that mimics ATR

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	2014-02-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	104.028, 107.097, 134.706
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.520 - 2.500
R-factor	0.2
Rwork	0.198
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house
Data reduction software	XDS
Data scaling software	Aimless (0.5.29)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.520	48.520	2.580
High resolution limit [Å]	2.500	10.310	2.500
Rmerge	0.146	0.025	2.498
Rmeas	0.159	0.027	2.728
Rpim	0.064	0.011	1.088
Total number of observations	320232	4533	28167
Number of reflections	52602
<I/σ(I)>	11.3	49.9	0.8
Completeness [%]	99.7	98.9	100
Redundancy	6.1	5.3	6.2
CC(1/2)	0.998	0.999	0.291

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	303.15	3 UL OF PROTEIN WAS MIXED WITH 5 UL OF WELL SOLUTION CONTAINING 12% PEG 3350 AND 120 MM POTASSIUM THIOCYANATE, PH 7.2, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 303.15K