8TAM

Sequence specific (AATT) orientation of Hoechst molecules at two unique minor groove binding sites within a self-assembled 3D DNA lattice (4x6)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92
Spacegroup name	H 3
Unit cell lengths	116.488, 116.488, 49.299
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.290 - 2.950
R-factor	0.2217
Rwork	0.221
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.925
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.000
High resolution limit [Å]	2.950	8.000	2.950
Rmerge	0.058	0.048	1.153
Rmeas	0.061	0.051	1.223
Rpim	0.019	0.015	0.402
Number of reflections	5263	267	272
<I/σ(I)>	9.5
Completeness [%]	100.0	100	99.3
Redundancy	10.1	10.5	8.7
CC(1/2)	1.000	0.997	0.822

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.5 mL of 0.05 M TRIS pH 8.0 with 10 mM MgCl2, 1.0 mM CoH18N6, and 20% ethanol was added to the reservoir with 2 uL added to the drop containing 4 uL of DNA stock.