6HHJ

Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 24b

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	2018-02-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000482378
Spacegroup name	P 21 21 21
Unit cell lengths	70.050, 71.370, 90.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.812 - 2.300
R-factor	0.223
Rwork	0.222
R-free	0.24350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hhg
RMSD bond length	0.002
RMSD bond angle	0.592
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]	43.812	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.185	1.075
Rmeas	0.201	1.103
Number of reflections	20861	2443
<I/σ(I)>	7.81	1.37
Completeness [%]	99.9	100
Redundancy	7.2	7.1
CC(1/2)	0.994	0.708

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