6D4L

Joint X-ray/neutron structure of DNA oligonucleotide d(GTGGCCAC)2 with 2'-SeCH3 modification on Cyt5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2015-01-22
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	42.695, 42.695, 24.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.000
Rwork	0.250
R-free	0.31200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.000
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	2.110	1.620
High resolution limit [Å]	1.560	2.000	1.560
Rmerge	0.033	0.289	0.417
Number of reflections	3414
<I/σ(I)>	45.8	3.5	2.1
Completeness [%]	96.8	58.1	76.8
Redundancy	6.7	2.8	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	303	0.1 M magnesium acetate, 30% MPD, 0.1 M MES
1	VAPOR DIFFUSION, SITTING DROP	5.6	303	0.1 M magnesium acetate, 30% MPD, 0.1 M MES