9O7P

Crystal structure of human adenosine kinase (ADK) in complex with inhibitor BKI-1817

This is a non-PDB format compatible entry.

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	112.635, 112.635, 115.121
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.650 - 2.510
R-factor	0.2159
Rwork	0.214
R-free	0.24570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.541
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_5617: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.650	2.580
High resolution limit [Å]	2.510	2.510
Rmerge	0.160	2.859
Rmeas	0.163	2.915
Rpim	0.032	0.565
Total number of observations	673618	49290
Number of reflections	25975	1874
<I/σ(I)>	20.3	1.6
Completeness [%]	100.0
Redundancy	25.9	26.3
CC(1/2)	0.999	0.499

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: PSL1601, Cryo: 2.5M lithium sulfate