5AXF

Crystal Structure Analysis of DNA Duplexes containing sulfoamide-bridged nucleic acid (SuNA-NMe)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-14
Detector	RAYONIX MX300HE
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	24.420, 45.120, 45.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.725 - 1.130
R-factor	0.1312
Rwork	0.131
R-free	0.14480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	2.096
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.020	32.020	1.150
High resolution limit [Å]	1.130	6.080	1.130
Rmerge	0.061	0.032	0.378
Rpim	0.025	0.016	0.157
Total number of observations	131157	447	6485
Number of reflections	19277
<I/σ(I)>	17.1	24.8	4.6
Completeness [%]	98.6	65.4	98.3
Redundancy	6.8	4.3	6.6
CC(1/2)	0.999	0.998	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	MPD