6HHH

Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 31

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	2016-06-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99992
Spacegroup name	P 21 21 21
Unit cell lengths	70.320, 70.890, 91.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.540 - 2.700
R-factor	0.217
Rwork	0.214
R-free	0.26570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hhg
RMSD bond length	0.005
RMSD bond angle	0.787
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.540	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.074	0.997
Rmeas	0.075	0.997
Number of reflections	13005	1303
<I/σ(I)>	24.48	2.77
Completeness [%]	100.0	99.8
Redundancy	13	13.8
CC(1/2)	1.000	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1.25 mM Na-acetate, 3.75 mM Na-citrate, 15% v/v PEG 2000 MME, pH 7.5, 3 mg/mL Akt1, (in 25 mM TRIS, 100 mM NaCl, 10 % Glycerol, 5 mM DTT, pH 7.5), 1ul reservoir + 1ul protein solution