8TA8

Sequence specific (AATT) orientation of netropsin molecules at two unique minor groove binding sites 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	2021-11-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92
Spacegroup name	P 32
Unit cell lengths	68.477, 68.477, 58.254
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.560 - 3.050
R-factor	0.2162
Rwork	0.215
R-free	0.24260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.860
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	3.100
High resolution limit [Å]	3.050	8.270	3.050
Rmerge	0.053	0.038	0.738
Rmeas	0.055	0.040	0.785
Rpim	0.017	0.012	0.263
Total number of observations	53988
Number of reflections	5425	290	230
<I/σ(I)>	8.2
Completeness [%]	93.2	100	74.4
Redundancy	10	10.3	8.3
CC(1/2)	0.990	0.999	0.922

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.5 mL of 0.05 M Tris pH 7.5 with 200 mM MgCl2 and 2.5 M NaCl was added to the reservoir with 2 uL added to the drop containing 4 uL of DNA stock.