7SD6

[T: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	2020-10-24
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.00866
Spacegroup name	H 3
Unit cell lengths	106.625, 106.625, 92.368
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.650 - 3.530
R-factor	0.2056
Rwork	0.204
R-free	0.24490
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.058
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]	65.304	65.304	4.011
High resolution limit [Å]	3.526	10.324	3.526
Number of reflections	2951	195	197
<I/σ(I)>	12.3
Completeness [%]	80.1
Redundancy	11.4
CC(1/2)	0.994	0.993	0.519

Crystallization Conditions

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