8E4D

[U:Ag+: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	2021-03-28
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.00743
Spacegroup name	H 3
Unit cell lengths	106.965, 106.965, 87.980
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.530 - 4.190
R-factor	0.2215
Rwork	0.218
R-free	0.28460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gbi
RMSD bond length	0.006
RMSD bond angle	1.021
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]	63.793	63.793	4.826
High resolution limit [Å]	4.189	9.835	4.189
Number of reflections	3163	212	208
<I/σ(I)>	7.7	23.1
Completeness [%]	84.3
Redundancy	10.7	11.2	11.1
CC(1/2)	0.999	0.999	0.047

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	100 mM MOPS, 1.25 M magnesium sulfate, 720 uM silver nitrate