8EC1

5'-CGCGAATTCGCG-3' and benzimidazole diamidine (DB1476) comlpex with ligand orientation I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2022-04-07
Detector	RAYONIX MX300-HS
Wavelength(s)	0.9800
Spacegroup name	P 21 21 21
Unit cell lengths	25.792, 40.069, 65.554
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.190 - 1.630
R-factor	0.1882
Rwork	0.184
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bna
RMSD bond length	0.011
RMSD bond angle	1.460
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.200	1.690
High resolution limit [Å]	1.630	1.630
Number of reflections	8886	807
<I/σ(I)>	21.7
Completeness [%]	99.0
Redundancy	1.2
CC(1/2)	1.000	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	magnesium chloride hexahydrate, sodium chloride, potassium chloride, double-stranded DNA, MPD ,spermine tetrahydrate, sodium cacodylate trihydrate