3OT0

Crystal structure of a DNA containing the rigid nitroxide spin-labeled nucleotide C-spin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-17
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	24.710, 44.550, 45.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.824 - 1.700
R-factor	0.1632
Rwork	0.159
R-free	0.19750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kgk
RMSD bond length	0.007
RMSD bond angle	1.738
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.6.1_357))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.022	0.020	0.070
Number of reflections	5613
<I/σ(I)>	53.95	100.41	20.03
Completeness [%]	94.3	100	82.9
Redundancy	8.4		6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	289	1.2 mM DNA in 10% 2-methane-2,4-pentanediol (MPD), 40 mM sodium cacodylate pH 6.0, 12 mM spermine-HCl, 80 mM NaCl, 12 mM KCl, 12 mM MgCl2 against a reserviore of 35% MPD, VAPOR DIFFUSION, SITTING DROP, temperature 289K