5TGP

DNA 8mer containing two 2SeT modifications

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-01
Detector	MAR CCD 130 mm
Wavelength(s)	0.98
Spacegroup name	P 61
Unit cell lengths	44.861, 44.861, 41.736
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.850 - 1.600
R-factor	0.18948
Rwork	0.188
R-free	0.20811
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dns
RMSD bond length	0.026
RMSD bond angle	3.505
Data reduction software	HKL-2000 (1.0)
Data scaling software	HKL-2000 (1.0)
Phasing software	PHASER (1.0)
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.850	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.057	0.351
Number of reflections	6189
<I/σ(I)>	30.9	2.13
Completeness [%]	97.1	92.7
Redundancy	6.5	2.6
CC(1/2)	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	294	10% v/v (+/-)-2-Methyl-2,4-pentanediol, 0.040 M Sodium cacodylate trihydrate, 0.012 M Spermine tetrahydrochloride, 0.080 M Sodium chloride, 0.020 M Magnesium chloride hexahydrate