8XP8

Crystal structure of d(ACGmCCGT/ACGGCGT) in complex with Echinomycin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2021-10-16
Detector	RAYONIX MX300-HS
Wavelength(s)	0.99984
Spacegroup name	P 31 1 2
Unit cell lengths	46.329, 46.329, 47.954
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	16.660 - 1.640
R-factor	0.2348
Rwork	0.234
R-free	0.24280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	2.475
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.700
High resolution limit [Å]	1.640	3.530	1.640
Rmerge	0.055	0.048	0.114
Rmeas		0.052	0.120
Rpim		0.017	0.038
Number of reflections	7315	724	721
<I/σ(I)>	17
Completeness [%]	98.9	92.3	100
Redundancy	10.8	9.5	10.7
CC(1/2)		0.998	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	20mM MES (pH 6), 5mM Spermine HCl, 1.2% PEG 200, 10mM MnCl2