7SDY

[C: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)	1.00744
Spacegroup name	H 3
Unit cell lengths	106.630, 106.630, 93.346
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.820 - 4.450
R-factor	0.1766
Rwork	0.176
R-free	0.19070
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.956
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]	65.649	65.639	5.027
High resolution limit [Å]	4.449	10.326	4.449
Number of reflections	1802	200	202
<I/σ(I)>	6.2		0.7
Completeness [%]	85.4		47
Redundancy	11.3
CC(1/2)	0.997	0.997	0.124

Crystallization Conditions

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