7SD7

[C:Hg2+:T] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-08
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.00743
Spacegroup name	H 3
Unit cell lengths	105.587, 105.587, 89.084
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.220 - 3.680
R-factor	0.2251
Rwork	0.223
R-free	0.27500
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.038
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	AutoSol
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.805	63.805	3.871
High resolution limit [Å]	3.599	10.160	3.599
Number of reflections	2953	196	197
<I/σ(I)>	11.6	35.7
Completeness [%]	87.0	100	54.9
Redundancy	10.5	10.1	7.8
CC(1/2)	0.998	0.998	0.130

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	MOPS, Magnesium sulfate, Mercury chloride