4LY2

X-ray crystal structure of the ruthenium complex [Ru(phen)2(dppz)]2+ bound to d(TCGGTACCGA)

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.54980, 0.97240
Spacegroup name	P 43 21 2
Unit cell lengths	52.450, 52.450, 32.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.090 - 2.100
R-factor	0.18968
Rwork	0.188
R-free	0.21860
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	3.348
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]	52.450
High resolution limit [Å]	1.760
Number of reflections	4849
Completeness [%]	98.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	Performed using the sitting drop vapour diffusion method, by adding 1ul (4mM) L-[Ru(phen)2(dppz)]2+ to a drop containing 1ul (1mM) d(TCGGTACCGA)2, and 8ul of a solution containing 12mM spermine, 10% 2-methyl-2,4-pentanediol, 40 mM sodium cacodylate pH 7.0, 80 mM NaCl and 20 mM BaCl2. This was equilibrated against 1 ml of 35% 2-methyl-2,4-pantanediol at room temperature, 20 C., VAPOR DIFFUSION, SITTING DROP, temperature 293K