8TB4

Sequence specific (AATT) orientation of DAPI 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	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	69.507, 69.507, 59.552
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.370 - 3.110
R-factor	0.19728
Rwork	0.195
R-free	0.23789
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	2.066
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	3.150
High resolution limit [Å]	3.100	8.400	3.100
Rmerge	0.129	0.132	1.629
Rmeas	0.136	0.139	1.755
Rpim	0.042	0.043	0.627
Number of reflections	5774	290	291
<I/σ(I)>	6.1
Completeness [%]	99.7	100	97.3
Redundancy	9.7	10.4	6.7
CC(1/2)	1.000	0.984	0.644

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.5 mL of 0.05 M HEPES pH 7.5 with 15 mM MgCl2, 1.0 mM spermidine, and 10% dioxan was added to the reservoir with 2 uL added to the drop containing 4 uL of DNA stock.