9ZX2

Crystal structure of the N4BP2 polynucleotide kinase domain complexed with ADP, Mg, and 5'-phosphorylated GUA (pGUA).

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	2024-09-19
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.920119
Spacegroup name	I 2 2 2
Unit cell lengths	103.436, 107.088, 114.371
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.070 - 2.750
R-factor	0.2316
Rwork	0.229
R-free	0.28610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.615
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (2.0_5936)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.080	2.800
High resolution limit [Å]	2.750	2.750
Rmerge	0.200	0.857
Rmeas	0.213	0.915
Rpim	0.073	0.317
Number of reflections	16843	805
<I/σ(I)>	9.2	2.9
Completeness [%]	100.0	100
Redundancy	8.6	8.7
CC(1/2)	0.992	0.725

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		295	Crystals were grown in 20% PEG 3350, 0.2 M ammonium sulfate, 0.1 M MES/imidazole (pH 6.0), 100 mM Mg2+, 2 mM ATP, 10% isopropanol, and 5% PEG 400, and were soaked for 16 h in the same solution supplemented with 5 mM ATP and 1 mM GUA.