7SD8

[U: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	2020-10-24
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.00743
Spacegroup name	H 3
Unit cell lengths	106.284, 106.284, 93.516
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.800 - 2.940
R-factor	0.204
Rwork	0.203
R-free	0.21690
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.090
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]	65.599	65.599	3.280
High resolution limit [Å]	2.940	9.702	2.940
Number of reflections	4559	228	229
<I/σ(I)>	12.1	38.3	1.3
Completeness [%]	74.1	99.6
Redundancy	11.2	9.6	9.6
CC(1/2)	0.996	0.994	0.734

Crystallization Conditions

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