8EXO

Crystal structure of PI3K-alpha in complex with compound 19

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	93
Detector technology	CCD
Collection date	2014-04-09
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	58.480, 133.879, 141.288
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.590 - 2.460
R-factor	0.194
Rwork	0.193
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Null
RMSD bond length	0.009
RMSD bond angle	1.040
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.550
High resolution limit [Å]	2.460	5.300	2.460
Rmerge	0.113	0.044	0.837
Rmeas	0.124	0.049	0.926
Rpim	0.049	0.020	0.388
Total number of observations	249081
Number of reflections	41025	4286	4079
<I/σ(I)>	6.7
Completeness [%]	99.4	97.5	99.9
Redundancy	6.1	5.9	5.2
CC(1/2)		0.998	0.754

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	291	0.1M MES buffer pH 6.2, 16% PEG 20,000, 0.1M KCl