3GDD

An inverted anthraquinone-DNA crystal structure

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM16
Synchrotron site	ESRF
Beamline	BM16
Temperature [K]	110
Detector technology	CCD
Collection date	2002-05-08
Detector	MAR CCD 165 mm
Wavelength(s)	0.907,0.921,0.920,0.861
Spacegroup name	P 43 21 2
Unit cell lengths	29.698, 29.698, 60.883
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.260 - 2.800
R-factor	0.23335
Rwork	0.232
R-free	0.25926
Structure solution method	MAD
RMSD bond length	0.006
RMSD bond angle	1.769
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.260	2.890
High resolution limit [Å]	2.800	2.800
Rmerge	0.060
Number of reflections	757
Completeness [%]	99.0	90.9
Redundancy	8.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	310	22 mM cacodylate, 0.8 mM magnesium chloride, 15 mM sodium chloride, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 310K