8WQ7

Crystal structure of d(CGTATACG)2 with a four-carbon linker containing diacridine compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-05-07
Detector	RAYONIX MX300HE
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	34.462, 34.490, 69.033
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.380 - 1.580
R-factor	0.2214
Rwork	0.218
R-free	0.24570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.209
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.640
High resolution limit [Å]	1.580	3.400	1.580
Rmerge	0.034	0.025	0.102
Rmeas		0.027	0.111
Rpim		0.011	0.042
Number of reflections	5894	623	590
<I/σ(I)>	34.5
Completeness [%]	99.5	95.8	100
Redundancy	6.7	6.3	7
CC(1/2)		0.999	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.5mM oligonucleotides, 1mM compound, 200mM KCl, 6mM MnCl, 50mM MES (pH 6.3), 10% PEG 400