4R15

High-resolution crystal structure of Z-DNA in complex with Cr3+ cations

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	2011-11-30
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	18.140, 30.440, 42.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.830 - 0.970
R-factor	0.1438
Rwork	0.144
R-free	0.18490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hif
RMSD bond length	0.019
RMSD bond angle	0.028
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]	24.830	1.000
High resolution limit [Å]	0.970	0.973
Rmerge	0.016	0.432
Number of reflections	26535
<I/σ(I)>	24.85	2.05
Completeness [%]	98.4	93.2
Redundancy	2.53	2.14

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	292	A 1.5 MM WATER SOLUTION OF DNA MIXED 1:1 V/V WITH 10% MPD, 12 MM SPERMINE*4HCL, 12 MM NACL, 80 MM KCL AND EQUILIBRATED AGAINST 35% MPD, PH 6. FOR CR3+ SOAKING, THE CRYSTAL WAS PLACED FOR SEVERAL DAYS IN 0.002 ML OF THE RESERVOIR SOLUTION MIXED WITH 0.002 ML OF 5 MM [CR(H2O)6]CL3, VAPOR DIFFUSION, HANGING DROP, temperature 292.0K