9O7Q

Crystal structure of human adenosine kinase (ADK) in complex with inhibitor BKI-1676

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	113.198, 113.198, 114.667
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.610 - 2.810
R-factor	0.2385
Rwork	0.237
R-free	0.26530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.861
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]	46.610	2.880
High resolution limit [Å]	2.810	2.810
Rmerge	0.167	2.867
Rmeas	0.170	2.923
Rpim	0.033	0.563
Total number of observations	492071	36111
Number of reflections	18757	1354
<I/σ(I)>	20	1.7
Completeness [%]	99.9
Redundancy	26.2	26.7
CC(1/2)	0.999	0.857

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/A8 drop 2, Puck: PSL1512, Cryo: 2.5M lithium sulfate