5JZQ

Ultrahigh-resolution centrosymmetric crystal structure of Z-DNA reveals massive presence of multiple conformations

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-29
Detector	RAYONIX MX-225
Wavelength(s)	0.7999
Spacegroup name	C 1 2/c 1
Unit cell lengths	81.300, 17.610, 36.490
Unit cell angles	90.00, 106.73, 90.00

Refinement procedure

Resolution	38.930 - 0.780
R-factor	0.1399
Rwork	0.139
R-free	0.14250
Structure solution method	AB INITIO PHASING
RMSD bond length	0.017
RMSD bond angle	1.776
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELXS
Refinement software	SHELXL (2014/7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.930	0.800
High resolution limit [Å]	0.780	0.780
Rmerge	0.034	0.403
Number of reflections	53660
<I/σ(I)>	25.75	3.12
Completeness [%]	95.5	88.4
Redundancy	9.01	4.54
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	292	1.5 MM WATER SOLUTION OF DNA MIXED 1:1 WITH 0.2 M (NH4)2OAc, 0.15 M Mg(OAc)2, 0.05 M HEPES SODIUM PH 7.0 AND 5% (W/V) PEG 4000 AND EQUILIBRATED AGAINST 0.5 ML of 5% (V/V) PEG 4000.