7MLK

Crystal structure of human PI3Ka (p110a subunit) with MMV085400 bound to the active site determined at 2.9 angstroms resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	95.15
Detector technology	PIXEL
Collection date	2015-04-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	58.849, 134.794, 141.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	97.750 - 2.910
R-factor	0.2074
Rwork	0.205
R-free	0.24220
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4tuu
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BUSTER
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	141.950	141.950	2.923
High resolution limit [Å]	2.910	13.518	2.913
Rmerge	0.069	0.037	0.975
Rmeas	0.075	0.042	1.062
Rpim	0.030	0.017	0.414
Total number of observations		1556	1758
Number of reflections	25366	315	277
<I/σ(I)>	15.9	31.9	2.1
Completeness [%]	99.6	100	100
Redundancy	6.5	4.9	6.3
CC(1/2)	0.999	0.998	0.789

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	286	8% (w/v) PEG 6000, 0.1 M CHES pH 9.75, 0.64 M Sodium Formate and AMP, 5 mM TCEP pH 7