5LIT

Structure of the DNA duplex d(AAATTT)2 with the potential antiparasitic drug 6XV at 1.25 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9787
Spacegroup name	I 1 2 1
Unit cell lengths	22.330, 40.250, 72.423
Unit cell angles	90.00, 93.67, 90.00

Refinement procedure

Resolution	36.140 - 1.250
R-factor	0.12284
Rwork	0.121
R-free	0.16688
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AAATTT
RMSD bond length	0.022
RMSD bond angle	2.518
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	Aimless (0.5.25)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.140	1.270
High resolution limit [Å]	1.247	1.250
Rmerge	0.069	0.227
Number of reflections	16801
<I/σ(I)>	14.1	5.5
Completeness [%]	92.9	89.8
Redundancy	6.1	5.5
CC(1/2)	0.991	0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277.1	10 mM Magnesium Acetate