6HHG

Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 27

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	2017-06-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99991
Spacegroup name	P 21 21 21
Unit cell lengths	70.820, 71.230, 91.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.620 - 2.300
R-factor	0.2121
Rwork	0.210
R-free	0.24610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o96
RMSD bond length	0.002
RMSD bond angle	0.548
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]	45.620	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.126	1.380
Rmeas	0.128	1.460
Number of reflections	21089	2459
<I/σ(I)>	12.86	1.37
Completeness [%]	99.9	99.5
Redundancy	12	7.7
CC(1/2)	0.998	0.599

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), 1 uL reservoir + 1 uL protein solution