7OOO

The crystal structure of a DNA:RNA hybrid duplex sequence CTTTTCTTTG containing an LNA-Amide-LNA modification

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-10
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97950
Spacegroup name	P 32 2 1
Unit cell lengths	49.150, 49.150, 90.960
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.080 - 2.570
R-factor	0.2333
Rwork	0.233
R-free	0.25130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7nrp
RMSD bond length	0.007
RMSD bond angle	1.889
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.080	2.630
High resolution limit [Å]	2.560	2.560
Number of reflections	4398	309
<I/σ(I)>	19.8
Completeness [%]	99.4
Redundancy	18.7
CC(1/2)	0.999	0.329

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	Drop solution 0.5 mM duplex, 40 mM Sodium chloride, 6.0 mM Potassium chloride, 20 mM Sodium cacodylate trihydrate pH 6.0, 15% (v/v) MPD, 6.0 mM Spermine tetrahydrochloride; Well solution Component concentrations are double the concentration of the drop solution and do not contain the oligonucleotide duplex