8G2N

Crystal structure of Tetrahymena thermophila G-rich DNA with novel ligand PyDH2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	80
Detector technology	PIXEL
Collection date	2022-12-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.8856
Spacegroup name	C 2 2 21
Unit cell lengths	38.332, 47.314, 87.106
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.780 - 1.330
R-factor	0.173
Rwork	0.172
R-free	0.19390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.835
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.780	1.350
High resolution limit [Å]	1.330	1.330
Rmerge	0.026
Number of reflections	18082	818
<I/σ(I)>	24.7
Completeness [%]	97.4	92.1
Redundancy	5.1	5.1
CC(1/2)	0.999	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	0.02 M MgCl2, 0.165 M KCl, 0.04 M sodium cacodylate pH 6.5, 0.012 M spermine tetrahydrochloride, 39% (+/-)-2-Methyl-2,4-pentanediol (MPD)