8G4G

Crystal Engineering with One 8-mer DNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2021-12-28
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	H 3 2
Unit cell lengths	69.639, 69.639, 72.756
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.150 - 2.170
R-factor	0.2512
Rwork	0.251
R-free	0.26080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7 bp ideal B type DNA duplex generated in Cadnano
RMSD bond length	0.007
RMSD bond angle	0.793
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.430	2.400
High resolution limit [Å]	2.170	2.170
Number of reflections	2537	196
<I/σ(I)>	15.8	1.4
Completeness [%]	83.9
Redundancy	13.4
CC(1/2)	1.000	0.466

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	4 uL 0.5 ug/uL DNA motif in 0.2* TAE/Mg2+ buffer (annealing from 95-22 degree C in 2 hours) + 5 uL crystallization buffer [2 mM magnesium chloride hexahydrate, 4 mM sodium cacodylate trihydrate, pH 5.5, 4% v/v MPD, 0.2 mM hexammine cobalt (III) chloride]