5JEU

del-[Ru(phen)2(dppz)]2+ bound to d(TCGGCGCCGA) with Ba2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-12-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.8266
Spacegroup name	P 41 21 2
Unit cell lengths	48.620, 48.620, 29.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.177 - 0.970
R-factor	0.1133
Rwork	0.113
R-free	0.12670
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	2.525
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELXDE
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.180	1.000
High resolution limit [Å]	0.970	0.970
Rmerge	0.027	0.857
Number of reflections	20581
<I/σ(I)>	25.3	1.9
Completeness [%]	96.7	97.3
Redundancy	6.4	6.2
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	1uL 4mM del-[Ru(phen)2(dppz)]2+, 1uL 2mM d(TCGGCGCCGA), 6uL of a solution containing 40mM Na-cacodylate pH 7, 12mM spermine, 80mM KCl, 20mM BaCl2, 10% (v/v) hexylene glycol