8TBO

Sequence specific (AATT) orientation of netropsin 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	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 32 2 1
Unit cell lengths	68.164, 68.164, 63.053
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.093 - 2.599
R-factor	0.2138
Rwork	0.212
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.120
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	2.640
High resolution limit [Å]	2.599	7.050	2.600
Rmerge	0.085	0.066	1.269
Rmeas	0.089	0.069	1.321
Rpim	0.023	0.020	0.353
Number of reflections	5449	305	280
<I/σ(I)>	12.6
Completeness [%]	99.1	98.1	96.9
Redundancy	16.7	15.3	12
CC(1/2)	0.956	0.989	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.5 mL of 0.05 M Na Cacodylate pH 7.0, with 18 mM MgCl2, 2.25 mM spermine, 0.9 mM CoH18N6, and 4.5% MPD was added to the reservoir with 2 uL added to the drop containing 4 uL of DNA stock.