7ATG

Crystal structure of Z-DNA in complex with putrescinium and potassium cations at ultrahigh-resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.72930
Spacegroup name	P 21 21 21
Unit cell lengths	17.970, 31.020, 43.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.330 - 0.600
R-factor	0.0888
Rwork	0.088
R-free	0.09500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hig
RMSD bond length	0.010
RMSD bond angle	1.560
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	SHELXL

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.330	0.610
High resolution limit [Å]	0.600	0.600
Rmerge	0.024	0.264
Rmeas	0.027	0.368
Number of reflections	107989	1973
<I/σ(I)>	29.84	2.88
Completeness [%]	90.5	22.6
Redundancy	3.7	1.2
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	292	10%(v/v) (+/-)-2-methyl-2,4-pentanediol (MPD), 40 mM sodium cacodylate pH 6.0, 80 mM KCl, 12 mM NaCl, 14 mM putrescinium dichloride
1	VAPOR DIFFUSION, HANGING DROP	6	292	10%(v/v) (+/-)-2-methyl-2,4-pentanediol (MPD), 40 mM sodium cacodylate pH 6.0, 80 mM KCl, 12 mM NaCl, 14 mM putrescinium dichloride