4MS5

Lambda-[Ru(TAP)2(dppz-11,12-(F)2)]2+ bound to CCGGATCCGG

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	2012-12-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8266
Spacegroup name	P 43 21 2
Unit cell lengths	47.610, 47.610, 34.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.010 - 2.230
R-factor	0.22011
Rwork	0.219
R-free	0.24525
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qrn
RMSD bond length	0.010
RMSD bond angle	2.433
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.600	2.290
High resolution limit [Å]	2.230	2.230
Number of reflections	2136
Completeness [%]	99.0	99.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	277	1ul 1mM (CCGGATCCGG)2, 1ul 2mM Ru(TAP)2(dppz-11,12-(F)2]Cl2, 6ul of 40mM Na-cacodylate, 12mM spermine, 20mM BaCl2, 80mM KCl, 10% 2-methyl-2,4-pentanediol. Equilibriated against 1ml 35% 2-methyl-2,4-pentanediol, pH 6.3, VAPOR DIFFUSION, SITTING DROP, temperature 277K