8TB8

Sequence specific (AATT) orientation of Hoechst 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	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92
Spacegroup name	P 32 2 1
Unit cell lengths	68.195, 68.195, 60.661
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.320 - 2.950
R-factor	0.2369
Rwork	0.235
R-free	0.27180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.791
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	3.000
High resolution limit [Å]	2.950	8.000	2.950
Rmerge	0.070	0.047	1.357
Rmeas	0.073	0.049	1.398
Rpim	0.018	0.014	0.329
Total number of observations	67168
Number of reflections	3640	215	167
<I/σ(I)>	8.8
Completeness [%]	100.0	100	100
Redundancy	18.5	16.3	17.3
CC(1/2)	0.997	1.000	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.5 mL of 0.05 M TRIS pH 8.0 with 200 mM MgCl2 and 15% ethanol was added to the reservoir with 2 uL added to the drop containing 4 uL of DNA stock.