9ZWW

Crystal structure of the N4BP2 polynucleotide kinase domain complexed with ATP, Mg, and the trinucleotide substrate CCA.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-09
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.979338
Spacegroup name	I 2 2 2
Unit cell lengths	104.704, 107.624, 113.497
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.210 - 1.850
R-factor	0.1817
Rwork	0.180
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.689
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]	34.210	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.078	1.511
Rmeas	0.083	1.603
Rpim	0.028	0.531
Number of reflections	54839	2745
<I/σ(I)>	14.6	1.5
Completeness [%]	100.0	100
Redundancy	8.7	8.9
CC(1/2)	0.999	0.381

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 CAA.