5UKJ

The co-structure of N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3- b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5- a]pyrazin-3-yl]benzenesulfonamide 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	100.186, 109.432, 136.148
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.010 - 2.800
R-factor	0.19
Rwork	0.187
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	XDS
Data scaling software	Aimless (0.5.28)
Phasing software	PHASER
Refinement software	BUSTER-TNT (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.010	2.860
High resolution limit [Å]	2.710	2.710
Rmerge	0.086	0.752
Rmeas	0.094	0.820
Rpim	0.038	0.325
Number of reflections	38867
<I/σ(I)>	17.5
Completeness [%]	94.4	99.7
Redundancy	6.1	6.3
CC(1/2)	0.999	0.802

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,