6HHF

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

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	2016-02-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97862
Spacegroup name	P 21 21 21
Unit cell lengths	64.370, 68.440, 102.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.889 - 2.900
R-factor	0.2327
Rwork	0.231
R-free	0.27360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hhg
RMSD bond length	0.002
RMSD bond angle	0.691
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]	46.890	3.000
High resolution limit [Å]	2.900	2.900
Rmerge	0.081	1.690
Rmeas	0.084	1.760
Number of reflections	10515	994
<I/σ(I)>	18.38	1.57
Completeness [%]	100.0	100
Redundancy	12.7	13.7
CC(1/2)	0.999	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	293	1.25 mM Na-acetate, 3.75 mM Na-citrate, 15% v/v PEG 2000 MME, pH 5.2, 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