8RER

Major groove intercalation with Polypyridyl Ruthenium complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-27
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97623
Spacegroup name	P 41
Unit cell lengths	32.676, 32.676, 103.988
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.680 - 1.200
R-factor	0.173
Rwork	0.172
R-free	0.20250
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	2.267
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	SHELXDE
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.680	3.260
High resolution limit [Å]	1.200	1.200
Rmerge	0.069
Rmeas	0.072
Rpim	0.020
Number of reflections	33977	1710
<I/σ(I)>	0.828
Completeness [%]	100.0
Redundancy	13.6
CC(1/2)	0.998	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.86	278	A solution containing 0.6 mM DNA, 20 mM Sodium Cacodylate pH 5.5, 100 mM NaCl, 10 mM MgCl2 and 1.6 mM [Ru(TAP)2(11-CN-dppz)] was mixed in a 1:1 ratio with a solution containing 80.6 mM KCl, 40 mM Sodium cacodylate trihydrate pH 5.86, 55% -2-Methyl-2,4-pentanediol, 120 mM Spermine tetrahydrochloride.