7NH4

Co-Crystal Structure of Akt1 in Complex with Covalent-Allosteric Akt Inhibitor 3

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	2020-06-22
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.99999
Spacegroup name	P 21 21 21
Unit cell lengths	70.760, 70.950, 91.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.560 - 2.300
R-factor	0.2241
Rwork	0.223
R-free	0.24570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hhg
RMSD bond length	0.002
RMSD bond angle	0.494
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.560	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.060	1.502
Rmeas	0.064	1.614
Number of reflections	21001	2463
<I/σ(I)>	15.03
Completeness [%]	99.9	100
Redundancy	7.4	7.5
CC(1/2)	0.999	0.608

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	1.25 mM Na-acetate, 3.75 mM Na-citrate, 12% v/v PEG 2000 MME, pH 6.5, 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