8TAJ

Sequence specific (AATT) orientation of netropsin molecules at a unique minor groove binding site (position1) within a self-assembled 3D DNA lattice (4x6)

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	2022-02-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92
Spacegroup name	P 32
Unit cell lengths	68.218, 68.218, 57.851
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.109 - 2.900
R-factor	0.221
Rwork	0.220
R-free	0.24130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.823
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.950
High resolution limit [Å]	2.900	7.860	2.900
Rmerge	0.114	0.131	0.991
Rmeas	0.120	0.138	1.049
Rpim	0.037	0.042	0.341
Total number of observations	61699
Number of reflections	6234	336	228
<I/σ(I)>	5.7
Completeness [%]	93.3	100	70.4
Redundancy	9.9	10.6	8.5
CC(1/2)	0.976	0.994	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.5 mL of 0.05 M Na Cacodylate pH 6.5 with 30 mM MgCl2, 1.0 mM spermine, and 1.3 M Li2SO4 was added to the reservoir with 2 uL added to the drop containing 4 uL of DNA stock.