29MJ

Akt1 mutant in complex with miransertib (ARQ 092)

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	2021-12-13
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9188408301780505
Spacegroup name	P 21 21 21
Unit cell lengths	44.800, 164.250, 188.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.370 - 2.500
R-factor	0.23
Rwork	0.228
R-free	0.26360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.748
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.371	2.600
High resolution limit [Å]	2.500	2.500
Rmeas	0.122	1.540
Number of reflections	49467	5359
<I/σ(I)>	13.99	1.58
Completeness [%]	100.0	100
Redundancy	13.6
CC(1/2)	0.999	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.25 mMol/L sodium acetate pH 6, 3.75 mMol/L sodium citrate pH 6.5, and 12 % PEG MME 2000 at 293K