6RSO

Structure of [Ru(phen)2(10-NO2-dppz)]2+ bound to the DNA sequence d(TCGGCGCCGA)

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	2019-02-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9762
Spacegroup name	P 43
Unit cell lengths	46.730, 46.730, 31.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.397 - 1.970
R-factor	0.209
Rwork	0.207
R-free	0.24740
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	0.868
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.15rc2_3433: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.730	2.000
High resolution limit [Å]	1.970	1.970
Rmerge	0.049
Rmeas	0.051
Rpim	0.014	0.804
Number of reflections	9539	246
<I/σ(I)>	26.9	1
Completeness [%]	100.0	99.6
Redundancy	12.9
CC(1/2)	1.000	0.334

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	8 uL drop containing; 250 uM d(TCGGCGCCGA), 625 uM rac-[Ru(phen)2(10-NO2-dppz)]Cl2, 7.5% v/v MPD, 30 mM pH 7 sodium cacodylate, 9 mM spermine tetrahydrochloride, 60 mM KCl and 15 mM BaCl2, all equilibrated against 500 uL of 35% v/v MPD