9V89

Crystal structure of d(CGTTAACG)2 with a five-carbon linker containing quinoxaline-acridine asymmetric intercalator compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 07A
Synchrotron site	NSRRC
Beamline	TPS 07A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97626
Spacegroup name	P 21 21 21
Unit cell lengths	23.835, 34.948, 47.901
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.950 - 1.270
R-factor	0.2141
Rwork	0.212
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.430
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX ((1.20.1_4487))
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.320
High resolution limit [Å]	1.270	2.740	1.270
Rmerge	0.059	0.050	0.203
Rmeas	0.066	0.056	0.221
Rpim	0.028	0.025	0.086
Number of reflections	10857	1195	1052
<I/σ(I)>	13.5
Completeness [%]	97.5	97.6	96.8
Redundancy	5.9	5.1	6.4
CC(1/2)	1.000	0.996	0.973

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.6mM oligonucleotides, 0.6mM QA5, 50mM 2-(N-morpholino)ethanesulfonic acid hydrate (pH 6.5), 200mM potassium chloride, 5mM hexammine cobalt(III) chloride, 15% (v/v) 2-methyl-2,4-pentanediol