4HIF

Ultrahigh-resolution crystal structure of Z-DNA in complex with Zn2+ ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-12-02
Detector	MAR555 FLAT PANEL
Spacegroup name	P 21 21 21
Unit cell lengths	17.791, 30.907, 44.196
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.976 - 0.850
R-factor	0.092
R-free	0.11300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1i0t
RMSD bond length	0.027
RMSD bond angle	0.059
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	17.976	0.900
High resolution limit [Å]	0.849	0.850
Rmerge	0.036	0.222
Number of reflections	36512
<I/σ(I)>	20.02	3.11
Completeness [%]	87.9	63.8
Redundancy	3.02	1.77

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6	292	A 1.5 MM DNA WATER SOLUTION MIXED 1:1 V/V WITH 10% MPD, 12 MM SPERMINE TETRA-HCL,12 MM NACL, 80 MM KCL AND EQUILIBRATED AGAINST 35% MPD, PH 6. VAPOR DIFFUSION, HANGING DROP METHOD, TEMPERATURE 292K. FOR ZN2+ SOAKING A CRYSTAL WAS PLACED IN 0.002 ML OF THE RESERVOIR SOLUTION MIXED WITH 0.002 ML OF 5 MM ZNCL2 FOR ONE WEEK.