7OTB

Ruthenium polypridyl complex bound to a unimolecular chair-form G-quadruplex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-17
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.5604, 1.7712
Spacegroup name	P 32 2 1
Unit cell lengths	29.680, 29.680, 113.980
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.290 - 1.600
R-factor	0.1663
Rwork	0.165
R-free	0.18100
Structure solution method	SAD
Data reduction software	xia2
Data scaling software	xia2
Phasing software	SHELXDE
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.290	1.657
High resolution limit [Å]	1.600	1.600
Rmerge	0.101	0.573
Rmeas	0.104	0.599
Rpim	0.026	0.171
Number of reflections	140815	797
<I/σ(I)>	14.35	2.39
Completeness [%]	99.7	98.15
Redundancy	17	11.8
CC(1/2)	0.999	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	Annealing: 200 uM L-[Ru(phen)2(Aqphen)]2+, 200 uM GGGTTAGGGTTAGGGTTTGGG, and 10 mM KCl. Crystallisation: 100 uM L-[Ru(phen)2(Aqphen)]2+, 100 uM GGGTTAGGGTTAGGGTTTGGG, 5 mM KCl, 40 mM NaCl, 20 mM Na Cacodylate pH 7.0, 20% v/v MPD, 6 mM spermine hydrochloride, and 10 mM BaCl2.