9ZWR

Crystal structure of the N4BP2 polynucleotide kinase domain complexed with ATP or ADP, Mg, and the trinucleotide substrate AAA or its 5'-phosphorylated product pAAA.

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	2024-06-20
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	1
Spacegroup name	I 2 2 2
Unit cell lengths	103.837, 106.675, 114.055
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	77.910 - 2.300
R-factor	0.1948
Rwork	0.192
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.642
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]	77.950	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.081	1.672
Rmeas	0.086	1.767
Rpim	0.028	0.568
Number of reflections	28498	1407
<I/σ(I)>	20.8	1.5
Completeness [%]	100.0
Redundancy	9
CC(1/2)	0.999	0.522

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 AAA.