9O7R

Crystal structure of human adenosine kinase (ADK) in complex with inhibitor BKI-1553

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-26
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 41 21 2
Unit cell lengths	112.867, 112.867, 114.473
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.510 - 2.410
R-factor	0.2243
Rwork	0.223
R-free	0.25840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.507
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_5570: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.510	2.470
High resolution limit [Å]	2.410	2.410
Rmerge	0.142	2.989
Rmeas	0.145	3.053
Rpim	0.028	0.617
Total number of observations	764558	51512
Number of reflections	29195	2114
<I/σ(I)>	20.4	1.6
Completeness [%]	99.9
Redundancy	26.2	24.4
CC(1/2)	0.999	0.577

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	291	2.4M ammonium sulfate, 0.1M Citrate pH 4.0. HosaA.19365.a.VZ21.PC00201 at 18 mg/mL. Cocrystallization with 2mM inhibitor. plate 14484 A12 drop 2, Puck: PSL1502, Cryo: 2.5M lithium sulfate