7NH5

Co-Crystal Structure of Akt1 in Complex with Covalent-Allosteric Akt Inhibitor 6

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)	0.99998
Spacegroup name	P 21 21 21
Unit cell lengths	70.650, 71.410, 91.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.970 - 1.900
R-factor	0.2012
Rwork	0.200
R-free	0.22840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hhg
RMSD bond length	0.010
RMSD bond angle	1.083
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]	43.970	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.048	1.817
Rmeas	0.050	1.885
Number of reflections	36972	5186
<I/σ(I)>	25.85	1.47
Completeness [%]	100.0	100
Redundancy	13.5	14.1
CC(1/2)	1.000	0.679

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, 18% 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