8E4E

[T:Ag+: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	2021-03-21
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.00743
Spacegroup name	H 3
Unit cell lengths	105.126, 105.126, 92.433
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.430 - 4.190
R-factor	0.2232
Rwork	0.222
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gbi
RMSD bond length	0.007
RMSD bond angle	1.012
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]	64.863	64.863	4.628
High resolution limit [Å]	4.189	10.110	4.189
Number of reflections	3742	199	201
<I/σ(I)>	14	51.6	0.7
Completeness [%]	87.5
Redundancy	10.9	11.2	11.4
CC(1/2)	0.999	0.999	0.158

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	100 mM MOPS, 1.25 M magnesium sulfate, 720 uM silver nitrate