7X6R

Crystal structure of actinomycin D-echinomycin-d(AGCACGT/ACGGGCT) 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	2018-01-11
Detector	RAYONIX MX300HE
Wavelength(s)	1.00000
Spacegroup name	P 4 2 2
Unit cell lengths	43.225, 43.225, 65.839
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.723 - 1.890
R-factor	0.2458
Rwork	0.244
R-free	0.25920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dq0
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.14_3260)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.920
High resolution limit [Å]	1.890	1.890
Rmerge	0.040	0.343
Number of reflections	5402	71669
<I/σ(I)>	43.112	10.111
Completeness [%]	99.4
Redundancy	13.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.25 mM Oligonucleotide, 0.25 mM Echinomycin, 0.125 mM Actinomycin D, 2.5 mM Sodium cacodylate (pH 6.5), 2.5 mM magnesium chloride, 2 mM spermine tetrahydrochloride, 6 mM cobalt chloride, 2% v/v PEG 200, 4% v/v MPD, Reservoir PEG 200 (30%)