8TAQ

Sequence specific (AATT) orientation of Hoechst 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	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92
Spacegroup name	P 32
Unit cell lengths	68.886, 68.886, 56.745
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.443 - 2.951
R-factor	0.2456
Rwork	0.245
R-free	0.25940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.856
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2152: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.000
High resolution limit [Å]	2.950	8.000	2.950
Rmerge	0.077	0.054	0.739
Rmeas	0.081	0.056	0.779
Rpim	0.024	0.017	0.239
Number of reflections	5913	312	236
<I/σ(I)>	11.4
Completeness [%]	93.1	98.1	69.8
Redundancy	10.7	11.7	9.4
CC(1/2)	1.000	0.999	0.918

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.