6D54

Low Temperature 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]	100
Detector technology	IMAGE PLATE
Collection date	2017-12-12
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	41.884, 41.884, 24.307
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.300 - 1.900
Rwork	0.234
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.900
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	2.000	1.710
High resolution limit [Å]	1.650	1.900	1.650
Rmerge	0.056	0.226	0.149
Number of reflections	2866
<I/σ(I)>	16.6	5.3	16.6
Completeness [%]	100.0	66	100
Redundancy	10.4	3.4	10.2

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