8FE9

Crystal structure of Ack1 kinase K161Q mutant in complex with the selective inhibitor (R)-9b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-26
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	I 4 2 2
Unit cell lengths	91.690, 91.690, 190.066
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.990 - 3.200
R-factor	0.206
Rwork	0.201
R-free	0.25340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.563
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.990	3.280
High resolution limit [Å]	3.200	3.200
Rmerge	0.148	1.088
Number of reflections	7020	624
<I/σ(I)>	19.6
Completeness [%]	99.0	93
Redundancy	19.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.05 M Bis-Tris (pH 5.8), 19% PEG3350, 0.3 M MgCl2, 2.5% glycerol