4HIG

Ultrahigh-resolution crystal structure of Z-DNA in complex with Mn2+ ion.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-04
Detector	MAR CCD 165 mm
Spacegroup name	P 21 21 21
Unit cell lengths	17.732, 31.436, 43.935
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.570 - 0.750
R-factor	0.071
R-free	0.08100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1i0t
RMSD bond length	0.012
RMSD bond angle	0.029
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.570	0.770
High resolution limit [Å]	0.750	0.750
Rmerge	0.053	0.038
Number of reflections	47730
<I/σ(I)>	19.28	11.39
Completeness [%]	79.9	10.6
Redundancy	3.28	1.15

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6	292	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 MN2+ SOAKING, A CRYSTAL WAS PLACED IN 0.002 ML OF THE RESERVOIR SOLUTION MIXED WITH 0.002 ML OF 5 MM MNCL2 FOR ONE WEEK.
1		6	292	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 MN2+ SOAKING, A CRYSTAL WAS PLACED IN 0.002 ML OF THE RESERVOIR SOLUTION MIXED WITH 0.002 ML OF 5 MM MNCL2 FOR ONE WEEK.