8T7X

Sequence specific (AATT) orientation of DAPI molecules at two unique minor groove binding sites 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	2022-10-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92
Spacegroup name	P 32
Unit cell lengths	68.479, 68.479, 60.082
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.210 - 3.070
R-factor	0.1982
Rwork	0.197
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.088
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	3.100
High resolution limit [Å]	3.050	8.270	3.050
Rmerge	0.089	0.076	0.863
Rmeas	0.094	0.080	0.915
Rpim	0.030	0.026	0.299
Total number of observations	58825
Number of reflections	5900	291	323
<I/σ(I)>	10.3
Completeness [%]	99.9	99.7	100
Redundancy	10	10.1	9.2
CC(1/2)	0.912	0.987	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.5 mL of 0.05 M Cacodylate pH 6.0 with 18 mM MgCl2, 2.25 mM spermine, 1 mM CuSO4, and 9% Isopropanol was added to the reservoir with 2 uL added to the drop containing 4 uL of DNA stock.