5W1Z

Crystal Structure of inosine-substituted decamer duplex DNA (I4)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-23
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	24.884, 32.798, 34.034
Unit cell angles	90.25, 107.32, 111.04

Refinement procedure

Resolution	32.240 - 1.550
R-factor	0.20857
Rwork	0.207
R-free	0.23358
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	2.085
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.240	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.073	1.000
Rpim	0.053	0.434
Number of reflections	13618	640
<I/σ(I)>	28.7
Completeness [%]	97.1	90
Redundancy	5.9	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	279	Droplets (2 uL) containing oligonucleotide (0.6 mM), sodium cacodylate (20 mM, pH 6.0), magnesium acetate (12.5 mM), and MPD (20% v/v) that were equilibrated against a 1 mL reservoir of sodium cacodylate (50 mM, pH 6.5), magnesium acetate (25 mM), and MPD (40% v/v)