4M3I

X-ray crystal structure of the ruthenium complex [Ru(TAP)2(dppz-{Me2})]2+ bound to d(CCGGTACCGG)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.03320
Spacegroup name	P 43 21 2
Unit cell lengths	53.279, 53.279, 33.709
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.670 - 2.100
R-factor	0.25266
Rwork	0.251
R-free	0.27743
Structure solution method	SAD
RMSD bond length	0.019
RMSD bond angle	1.939
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELXS
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall
Low resolution limit [Å]	53.280
High resolution limit [Å]	2.100
Number of reflections	3114

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	10ul drop containing 1ul of 4mM-[Ru(TAP)2(dppz-{Me2})]2+, 1ul of 1 mM d(CCGGTACCGG)2, and a 8ul addition containing 12mM spermine, 10% 2-methyl-2,4-pentanediol, 40mM sodium cacodylate pH 7.0, 80mM NaCl and 20mM BaCl2. This was equilibrated against 1ml of 35% 2-methyl-,4-pantanediol. , VAPOR DIFFUSION, SITTING DROP, temperature 293K