9V88

Crystal structure of d(CGTTAACG)2 with a four-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	2023-09-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97626
Spacegroup name	P 1 21 1
Unit cell lengths	23.817, 40.150, 24.318
Unit cell angles	90.00, 98.88, 90.00

Refinement procedure

Resolution	15.410 - 1.920
R-factor	0.2303
Rwork	0.227
R-free	0.26430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	2.019
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX ((1.20.1_4487))
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.000
High resolution limit [Å]	1.920	4.150	1.930
Rmerge	0.041	0.033	0.138
Rmeas	0.052	0.041	0.166
Rpim	0.030	0.024	0.092
Number of reflections	3366	333	349
<I/σ(I)>	22.7
Completeness [%]	95.7	90.2	96.7
Redundancy	3	2.6	3.2
CC(1/2)	1.000	0.996	0.980

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	0.6mM Oligonucleotide, 0.6mM QA4, 100mM Sodium cacodylate pH 6.5, 200mM Calcium acetate hydrate, 18% v/v PEG 8000