8TC4

Sequence specific (TGTCA) orientation of ImPyPy molecules at a unique minor groove binding site 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	2019-09-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92
Spacegroup name	P 32
Unit cell lengths	68.653, 68.653, 62.183
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.330 - 3.060
R-factor	0.2318
Rwork	0.229
R-free	0.25350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.813
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	0.089	0.069	1.663
Rmeas	0.094	0.072	1.764
Rpim	0.029	0.023	0.576
Number of reflections	5432	310	181
<I/σ(I)>	5.5
Completeness [%]	87.2	100	54.2
Redundancy	9.2	10	8.3
CC(1/2)	1.000	0.997	0.628

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.5 mL of 0.05 M HEPES pH 7.5 with 20 mM MgCl2, 1.0 mM spermine, and 5% PEG 8000 was added to the reservoir with 2 uL added to the drop containing 4 uL of DNA stock.