6J0I

Structure of [Co2+-(Chromomycin A3)2]-d(TTGGCGAA)2 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-12
Detector	Bruker DIP-6040
Wavelength(s)	0.90000
Spacegroup name	P 2 2 21
Unit cell lengths	47.826, 48.096, 96.725
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.120 - 2.500
R-factor	0.259
Rwork	0.257
R-free	0.29000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vaq
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.9_1692)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.043	0.512
Rmeas	0.047	0.037
Rpim	0.019	0.017
Total number of observations	53369
Number of reflections	12624	549
<I/σ(I)>	21.7
Completeness [%]	95.5	100
Redundancy	6.8	7.2
CC(1/2)		0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.3	277.15	5mM Sodium Cacodylate (pH 7.3), 7mM MgCl2, 12mM Spermine, 4% PEG 400, 4% 1-propanol