8HU5

Crystal structure of DNA octamer containing GuNA[Me,tBu]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	90
Detector technology	PIXEL
Collection date	2019-06-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9199
Spacegroup name	P 43 21 2
Unit cell lengths	42.494, 42.494, 24.315
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.100 - 0.930
R-factor	0.1944
Rwork	0.192
R-free	0.21340
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	2.399
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELXDE
Refinement software	PHENIX (1.20-1-4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.100	10.000	0.990
High resolution limit [Å]	0.930	2.770	0.930
Rmerge	0.083	0.103	0.237
Rmeas	0.090	0.115	0.281
Number of reflections	27813	1057	3969
<I/σ(I)>	15.97
Completeness [%]	97.7
Redundancy	6.56
CC(1/2)	0.990	0.977	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293.15	10% v/v (+/-)-2-Methyl-2,4-pentanediol, 0.040M Sodium cacodylate trihydrate pH 6.0, 0.012M Spermine tetrahydrochloride, 0.012M Sodium chloride, 0.080M Potassium chloride