5JEV

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

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	48.720, 48.720, 29.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.901 - 0.990
R-factor	0.1242
Rwork	0.123
R-free	0.14100
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	2.325
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]	22.610	1.020
High resolution limit [Å]	0.990	0.990
Rmerge	0.031	0.833
Number of reflections	19226
<I/σ(I)>	19.9	1.9
Completeness [%]	94.1	92.2
Redundancy	6.5	6.7
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	1uL 2mM d(TCGGCGCCGA), 1uL 2mM del-[Ru(phen)2(dppz)]2+, 6uL of a solution containing 10% (V/V) 2-methyl-2,4-pentanediol, 40mM Na-cacodylate, 20mM Cobalt hexammine, 12mM NaCl and 80mM KCl.