8FB4

Structure of an alternating AT 16-mer bound by diamidine DB1476: 5'-GCTGGATATATCCAGC-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.92010
Spacegroup name	P 31 2 1
Unit cell lengths	38.730, 38.730, 160.394
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.410 - 1.490
R-factor	0.2609
Rwork	0.258
R-free	0.29470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.531
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.410	1.544
High resolution limit [Å]	1.490	1.490
Rmerge	0.011	0.143
Rmeas	0.015	0.202
Rpim	0.011	0.143
Number of reflections	23742	2299
<I/σ(I)>	24.7	5.06
Completeness [%]	99.2	99.01
Redundancy	2	2
CC(1/2)	1.000	0.966

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.6	288	1 mM DNA duplex with 3 mM DB1976 annealed in 7.5 mM HEPES, pH=6.6 mixed at a 1:1 ratio with well solution containing 10 mM HEPES, pH=8.6, 600 mM CaCl2, 38% PEG200