7PG6

Crystal Structure of PI3Kalpha in complex with the inhibitor NVP-BYL719

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97626
Spacegroup name	P 21 21 21
Unit cell lengths	104.870, 105.190, 135.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.042 - 2.499
R-factor	0.189921800655
Rwork	0.187
R-free	0.24032
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7pg5
RMSD bond length	0.009
RMSD bond angle	1.261
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.650
High resolution limit [Å]	2.499	2.499
Rmeas	0.217
Number of reflections	52624	8343
<I/σ(I)>	13.48
Completeness [%]	99.9	99.3
Redundancy	13.4	13.7
CC(1/2)	0.998	0.469

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	10% PEG 5000, 160 mM KSCN and 100 mM sodium cacodylate pH 6.5