8T4N

DB1976 Bound to the DNA Sequence 5'-CGCGAATTCGCG-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2022-05-18
Detector	ADSC QUANTUM 210
Wavelength(s)	1.000030
Spacegroup name	P 21 21 21
Unit cell lengths	25.442, 41.286, 65.719
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.960 - 1.790
R-factor	0.2203
Rwork	0.217
R-free	0.24710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.653
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]	34.960	1.854
High resolution limit [Å]	1.790	1.790
Rmerge	0.030	0.556
Rmeas	0.033	0.595
Rpim	0.012	0.210
Number of reflections	6849	675
<I/σ(I)>	31.49	4.31
Completeness [%]	98.5	99.56
Redundancy	7.6	7.8
CC(1/2)	0.999	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	295	40 mM Sodium Cacodylate pH=6.0, 12 mM Spermine tetrahydrochloride, 12 mM NaCl, 80 mM KCl, 10% MPD mixed in a 1:1 ratio with 1 mM DNA duplex annealed in the presence of ligand. Well solution for vapor diffusion was 40% MPD