6S9W

Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 16a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91886
Spacegroup name	P 21 21 21
Unit cell lengths	70.070, 71.030, 91.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.670 - 2.300
R-factor	0.2099
Rwork	0.207
R-free	0.26250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hhg
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.670	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.098	1.637
Rmeas	0.102	1.705
Number of reflections	19153	2451
<I/σ(I)>	15.06	1.62
Completeness [%]	91.8	100
Redundancy	12.7	12.9
CC(1/2)	0.999	0.629

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	1.25 mM Na-acetate, 3.75 mM Na-citrate, 24% v/v PEG 2000 MME, pH 7.0, 3 mg/mL Akt1 (in 25 mM TRIS, 100 mM NaCl, 10% v/v Glycerol, 5 mM DTT, pH 7.5), 1 uL reservoir + 1 uL protein solution