9D33

[Q:(Au3+):S_pH11] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-13
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.92010
Spacegroup name	H 3
Unit cell lengths	103.821, 103.821, 96.334
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.740 - 5.710
R-factor	0.1722
Rwork	0.170
R-free	0.21810
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	0.843
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	AutoSol
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.730	65.730	6.569
High resolution limit [Å]	5.710	10.474	5.711
Number of reflections	5260	979	1062
<I/σ(I)>	5.3
Completeness [%]	85.5
Redundancy	5.7
CC(1/2)	0.978	0.974	0.346

Crystallization Conditions

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