8PIP

DNA triplex structure with Polypyridyl Ruthenium Complexes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU PhotonJet-S
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-01
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	37.464, 86.151, 87.852
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.340 - 2.000
R-factor	0.2309
Rwork	0.229
R-free	0.25850
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	1.814
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	SHELXDE
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.340	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.190	3.620
Rpim	0.043	0.940
Number of reflections	9970	717
<I/σ(I)>	15.5
Completeness [%]	99.9
Redundancy	40.3
CC(1/2)	0.990	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.16	278	A solution containing 20mM Na-cacodylate, 10mM MgCl2, 1.6mM DNA, 1.6mM rac-[Ru(phen)2(dppz)].2Cl was mixed in a 1:1 ratio with a solution containing 1.8mM LiSO4, 50mM tris-HCL pH 7.16, 1.4mM CuCl2 and 0.6mM spermine. Total drop volume was 400nL