3GO3

Interactions of an echinomycin-DNA complex with manganese(II) ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-05-23
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 41 21 2
Unit cell lengths	26.544, 26.544, 162.129
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.100
R-factor	0.162
R-free	0.19600
Structure solution method	SAD
RMSD bond length	0.017
RMSD bond angle	0.033
Data reduction software	XDS
Data scaling software	SADABS
Phasing software	SHELXD
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.200
High resolution limit [Å]	1.100	1.100
Rmerge	0.033	0.202
Number of reflections	23140
<I/σ(I)>	24.06	4.44
Completeness [%]	92.2	76.5
Redundancy	5.2	2.17

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6		24% V/V PEG 200, 6% W/V PEG 3350, 16MM MANGANESE(II) CHLORIDE, 20MM SPERMINE TETRACHLORIDE, 0.1M MES BUFFER (PH 6.0), VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K
1		6		24% V/V PEG 200, 6% W/V PEG 3350, 16MM MANGANESE(II) CHLORIDE, 20MM SPERMINE TETRACHLORIDE, 0.1M MES BUFFER (PH 6.0), VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K
1		6		24% V/V PEG 200, 6% W/V PEG 3350, 16MM MANGANESE(II) CHLORIDE, 20MM SPERMINE TETRACHLORIDE, 0.1M MES BUFFER (PH 6.0), VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	PEG 200
10	1	2	spermine tetrachloride
11	1	2	MES
12	1	2	H2O
2	1	1	PEG 3500
3	1	1	manganese(II) chloride
4	1	1	spermine tetrachloride
5	1	1	MES
6	1	1	H2O
7	1	2	PEG 200
8	1	2	PEG 3500
9	1	2	manganese(II) chloride