8TBD

Sequence specific (AATT) orientation of Hoechst molecules at a unique minor groove binding site (position2) within a self-assembled 3D DNA lattice (4x5)

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	2022-12-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92
Spacegroup name	P 32
Unit cell lengths	68.345, 68.345, 58.400
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.570 - 3.000
R-factor	0.2467
Rwork	0.245
R-free	0.27090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.847
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	3.050
High resolution limit [Å]	3.000	8.130	3.000
Rmerge	0.116	0.123	1.144
Rmeas	0.122	0.129	1.219
Rpim	0.037	0.038	0.411
Total number of observations	53271
Number of reflections	5544	303	171
<I/σ(I)>	8.4
Completeness [%]	91.1	99.7	59.8
Redundancy	9.6	10.5	8.1
CC(1/2)	0.899	0.994	0.742

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.5 mL of 0.05 M Na Cacodylate pH 6.0 with 200 mM MgCl2 and 2.5 M KCl was added to the reservoir with 2 uL added to the drop containing 4 uL of DNA stock.