7SDI

[T:Hg2+:U] 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	2020-11-14
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.00743
Spacegroup name	H 3
Unit cell lengths	105.972, 105.972, 93.052
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.670 - 3.580
R-factor	0.2345
Rwork	0.233
R-free	0.25520
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.971
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	AutoSol
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.341	65.341	4.014
High resolution limit [Å]	3.578	10.347	3.578
Number of reflections	2913	192	196
<I/σ(I)>	9.2
Completeness [%]	84.0
Redundancy	10.7
CC(1/2)	0.997	0.997	0.344

Crystallization Conditions

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