4IZQ

GGGCATGCCC in the A-DNA Form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-10-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.7712
Spacegroup name	P 21 21 21
Unit cell lengths	24.820, 43.900, 46.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.940 - 2.040
R-factor	0.1997
Rwork	0.197
R-free	0.25227
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ideal A-DNA from Coot
RMSD bond length	0.010
RMSD bond angle	1.549
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.940	2.090
High resolution limit [Å]	2.040	2.040
Number of reflections	3153
Completeness [%]	90.7	57.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.1mM 2-phenylpyridine-Pd12-cyanurate, 80mM KCl, 40mM Na-cacodylate, 20mM BaCl2, 12mM spermine, 10%(v/v) 2-methyl-2,4-pentanediol, 1ml 2-methyl-2,4-pentanediol, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K