6GLD

Intercalation of [Ru(TAP)2(11-Br-dppz)]2+ bound to d(TCGGCGCCGA)2

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	2018-02-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9763
Spacegroup name	P 43 21 2
Unit cell lengths	42.136, 42.136, 39.092
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.795 - 1.061
R-factor	0.1499
Rwork	0.149
R-free	0.15840
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.407
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	SHELXCD
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.120	2.880
High resolution limit [Å]	1.060	1.060
Rmerge	0.151	0.847
Rmeas	0.155	0.897
Rpim	0.032	0.282
Number of reflections	16081	596
<I/σ(I)>	12.1	1.4
Completeness [%]	97.4	74.5
Redundancy	20.9	9.1
CC(1/2)	0.996	0.457

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	125 uM d(TCGGCGCCGA)2, 750 uM rac-[Ru(TAP)2(11-CN-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.