8TC2

Sequence specific (AATT) orientation of netropsin 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	2018-12-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92
Spacegroup name	P 32
Unit cell lengths	68.752, 68.752, 59.870
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.540 - 3.050
R-factor	0.1926
Rwork	0.192
R-free	0.21083
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.959
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.540	50.000	3.100
High resolution limit [Å]	3.050	8.270	3.050
Rmerge	0.078	0.079	0.739
Rmeas	0.082	0.083	0.791
Rpim	0.025	0.025	0.273
Number of reflections	5931	292	287
<I/σ(I)>	7.8
Completeness [%]	99.8	100	96.3
Redundancy	10.1	10.3	8.6
CC(1/2)	0.954	0.998	0.854

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 100 mM MgCl2, 2.0 mM CoH18N6, and 5% isopropanol) was added to the reservoir with 2 uL added to the drop containing 4 uL of DNA stock.