8TB3

Sequence specific (AATT) orientation of DAPI molecules at a unique minor groove binding site (position1) within a self-assembled 3D DNA lattice (4x5)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92
Spacegroup name	P 32 2 1
Unit cell lengths	68.635, 68.635, 62.566
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.090 - 3.000
R-factor	0.19615
Rwork	0.193
R-free	0.23968
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	2.002
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

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	0.058	0.042	0.917
Rmeas	0.063	0.047	0.987
Rpim	0.024	0.019	0.364
Number of reflections	3620	207	165
<I/σ(I)>	15
Completeness [%]	99.8	96.3	100
Redundancy	7.1	5.8	7.2
CC(1/2)	1.000	0.999	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.5 mL of 0.05 M Na Cacodylate pH 6.5 with 18 mM MgCl2, 2.25 mM spermine, and 9% Isopropanol was added to the reservoir with 2 uL added to the drop containing 4 uL of DNA stock.