7SE1

[iU:Hg2+:mC] 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	107.084, 107.084, 86.813
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.500 - 4.190
R-factor	0.1882
Rwork	0.184
R-free	0.28980
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	0.778
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	AutoSol
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.377	63.377	4.920
High resolution limit [Å]	4.190	10.145	4.190
Rpim			4.783
Number of reflections	1541	193	193
<I/σ(I)>	5.3		0.4
Completeness [%]	82.4		49.7
Redundancy	10.7
CC(1/2)	0.996	0.995

Crystallization Conditions

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