4YMC

Lambda-[Ru(TAP)2(dppz)]2+ bound to d(CCGGATCCGG)2

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	2015-02-28
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	P 43 21 2
Unit cell lengths	47.380, 47.380, 33.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.830 - 1.880
R-factor	0.20028
Rwork	0.198
R-free	0.25736
Structure solution method	SAD
RMSD bond length	0.015
RMSD bond angle	2.681
Data reduction software	xia2
Data scaling software	xia2
Phasing software	SHELX
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.830	1.930
High resolution limit [Å]	1.880	1.880
Rmerge	0.052	1.436
Number of reflections	3423
<I/σ(I)>	21.1	1.8
Completeness [%]	99.9	100
Redundancy	11.7	12.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	The crystals were grown, using the sitting drop method, by adding 1 uL of 2mM d(CCGGATCCGG) and 1 uL 4 mM rac-[Ru(TAP)2(dppz)].2Cl to 6 uL of a solution containing 10% (v/v) 2-methyl-2,4-pentanediol, 12 mM spermine-tetraHCL, 20mM BaCl2, 80mM KCl and 40 mM Na-cacodylate pH 7. This was equilibrated, at 18 C, against 500 uL 2-methyl-2,4-pentanediol.