7U38

Pixantrone tethered DNA duplex

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-22
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.91840
Spacegroup name	P 64 2 2
Unit cell lengths	95.921, 95.921, 73.118
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.710 - 2.490
R-factor	0.2462
Rwork	0.245
R-free	0.26180
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.381
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AutoSol
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.580
High resolution limit [Å]	2.490	5.360	2.490
Rmerge	0.131	0.087	1.212
Rmeas	0.133	0.088	1.229
Rpim	0.022	0.014	0.198
Total number of observations	276573
Number of reflections	7367	835	710
<I/σ(I)>	3.9
Completeness [%]	99.9	100	100
Redundancy	37.5	36.4	37.9
CC(1/2)		0.999	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	Crystallized from drops containing 2.2 M ammonium sulfate, and 2.8% to 3.8% PEG-400, in 0.1 M HEPES sodium