8TDT

Sequence specific (AATT) orientation of DAPI molecules at a unique minor groove binding site (position2) within a self-assembled 3D DNA lattice (4x6)

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	2022-09-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92
Spacegroup name	P 32
Unit cell lengths	68.487, 68.487, 56.749
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.004 - 3.007
R-factor	0.2008
Rwork	0.199
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.413
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

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	0.166	0.128	2.221
Rmeas	0.177	0.136	2.374
Rpim	0.059	0.045	0.826
Total number of observations	46135
Number of reflections	5644	297	219
<I/σ(I)>	5.6
Completeness [%]	95.2	100	72
Redundancy	8.2	9.4	6.3
CC(1/2)	0.973	0.977	0.806

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.