6S7D

Self-complementary duplex DNA containing an internucleoside phosphoroselenolate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9596
Spacegroup name	P 31 2 1
Unit cell lengths	38.642, 38.642, 79.307
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.570 - 1.450
R-factor	0.1919
Rwork	0.185
R-free	0.23660
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	0.936
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	SHELXCD
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.570	1.470
High resolution limit [Å]	1.450	1.450
Rmerge	0.050	0.556
Rmeas	0.060	0.674
Rpim	0.032	0.375
Number of reflections	12548	625
<I/σ(I)>	12.5
Completeness [%]	98.4	98.7
Redundancy	3	2.9
CC(1/2)	0.998	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	The crystallization solution contained 1 uL of 2 mM oligonucleotide and 6 uL of a solution containing 10% (v/v) 2-methyl-2,4-pentanediol, 40 mM Na-cacodylate pH 6, 12 mM Spermine tetra-HCl, 80 mM NaCl and 20 mM BaCl2. This was equilibrated against 100 uL of 35% (v/v) 2-methyl-2,4-pentanediol. Crystals grew in approximately 1-2 weeks and were grown using the sitting-drop method at 291 K.