9U9M

2,2'-bipyridine linked DNA oligomer (CGCGAAT[BrU]CGCG) in the presence of Ni2+ ion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.91962
Spacegroup name	I 41 3 2
Unit cell lengths	114.523, 114.523, 114.523
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.060 - 3.200
R-factor	0.262
Rwork	0.264
R-free	0.24790
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.753
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AutoSol
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.100	33.100	3.290
High resolution limit [Å]	3.200	14.350	3.210
Rmerge	0.155	0.099	0.130
Rmeas	0.156	0.100	0.131
Number of reflections	3997	47	302
<I/σ(I)>	30.58
Completeness [%]	100.0
Redundancy	82.8
CC(1/2)	0.999	0.998	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	MOPS, hexaamminecobalt(III) chloride, Potassium chloride, PEG3350