4HP7

Trioxacarcin D517 as a product of guanine robbery from d(AACCGGTT)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9
Spacegroup name	P 1 21 1
Unit cell lengths	24.086, 9.826, 35.093
Unit cell angles	90.00, 92.32, 90.00

Refinement procedure

Resolution	40.000 - 1.090
R-factor	0.1532
R-free	0.21560
RMSD bond length	0.029
RMSD bond angle	0.729
Data reduction software	XDS
Data scaling software	XDS
Refinement software	SHELXL (2012)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.110
High resolution limit [Å]	1.090	1.090
Rmerge	0.100	0.434
<I/σ(I)>	6.28	1.36
Completeness [%]	96.6	52.9
Redundancy	3.14	1.21

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		310	The solution in the reservoir contained tri-ammonium citrate (pH 7.0) and 30% v/v DMSO. The DNA-drug solution 2.5 mM DNA (single-strand concentration), 2.8mM trioxacarcin A D5, VAPOR DIFFUSION, HANGING DROP, temperature 310K