6S9X

Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 15c

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	2019-06-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91955
Spacegroup name	P 21 21 21
Unit cell lengths	70.460, 71.330, 91.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.528 - 2.600
R-factor	0.214
Rwork	0.213
R-free	0.23430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hhg
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.780	2.700
High resolution limit [Å]	2.600	2.600
Rmerge	0.049	1.508
Rmeas	0.051	1.566
Number of reflections	14741	1558
<I/σ(I)>	30.05	1.8
Completeness [%]	100.0	100
Redundancy	13	13.8
CC(1/2)	1.000	0.764

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% v/v Glycerol, 5 mM DTT, pH 7.5), 1 uL reservoir + 1 uL protein solution