5XGJ

Crystal structure of PI3K complex with an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CMOS
Collection date	2016-04-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	69.877, 136.368, 149.028
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.970
R-factor	0.23341
Rwork	0.231
R-free	0.27917
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.960
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.090
High resolution limit [Å]	2.970	2.980
Rmerge	0.157
Number of reflections	29684	2879
<I/σ(I)>	10.64	2.25
Completeness [%]	99.0	98.2
Redundancy	6	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.15M Lithium sulfate, 0.1M Tris-HCl pH 8.5, 28%(W/V) PEG2000MME