6G8S

[Ru(TAP)2(11,12-CN2-dppz)]2+ bound to d(CCGGACCCGG/CCGGGTCCGG)2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97950
Spacegroup name	P 43
Unit cell lengths	47.247, 47.247, 33.981
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.623 - 1.660
R-factor	0.1883
Rwork	0.187
R-free	0.20340
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	0.939
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	SHELXCD
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.590	1.690
High resolution limit [Å]	1.660	1.660
Rmerge	0.051	0.905
Rmeas	0.053	0.942
Rpim	0.015	0.261
Number of reflections	9018	460
<I/σ(I)>	23.9	2.4
Completeness [%]	100.0	100
Redundancy	12.9	13
CC(1/2)	0.999	0.652

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	Crystallisation was observed in a number of conditions from the Nucleic Acid Mini-Screen from Hampton Research, where the best diffracting example came from a 8uL drop containing; 125 uM d(CCGGACCCGG/CCGGGTCCGG)2, 750 uM rac-[Ru(TAP)2(11,12-CN2-dppz)]2+, 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 1 mL of 35% v/v MPD. Orange/red rods grew following roughly 3 weeks of incubation at 291 K.