5UL1

The co-structure of 3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide 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	100.431, 108.814, 136.576
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.130 - 3.000
R-factor	0.193
Rwork	0.190
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house model
RMSD bond length	0.009
RMSD bond angle	1.110
Data reduction software	XDS
Data scaling software	Aimless (0.5.29)
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.130	3.310
High resolution limit [Å]	2.950	3.100
Rmerge	0.101	0.547
Rmeas	0.111	0.598
Rpim	0.045	0.240
Number of reflections	31688
<I/σ(I)>	17.4
Completeness [%]	95.0	100
Redundancy	5.9	6.1
CC(1/2)	0.997	0.880

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