9JL7

Crystal structure of Actinomycin D-Doxorubicin-d(AGCCGT)2 DNA ternary complex

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	2021-08-27
Detector	RAYONIX MX300HE
Wavelength(s)	1.0000
Spacegroup name	P 65 2 2
Unit cell lengths	27.002, 27.002, 205.993
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.140 - 1.520
R-factor	0.2038
Rwork	0.203
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	2.071
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	Outer shell
Low resolution limit [Å]	30.000	1.570
High resolution limit [Å]	1.520	1.520
Rmerge	0.070	0.449
Rmeas		0.455
Rpim		0.072
Number of reflections	7813	729
<I/σ(I)>	11.8
Completeness [%]	99.7	100
Redundancy	34.5	38.8
CC(1/2)		0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.125mM duplex oligonucleotide, 0.125mM actinomycin D, 0.125mM doxorubicin, 30mM LiCl, 3mM MnCl2, 25mM MES (pH 6.5), 3% PEG 400