8HIS

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

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	2019-03-26
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	25.070, 44.360, 45.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.130 - 2.010
R-factor	0.1831
Rwork	0.178
R-free	0.22820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1i5w
RMSD bond length	0.005
RMSD bond angle	1.911
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.130	2.070
High resolution limit [Å]	2.010	2.010
Rmerge	0.042	0.055
Rmeas	0.046	0.060
Rpim	0.018	0.023
Total number of observations		1890
Number of reflections	6474	294
<I/σ(I)>	55.1	43.8
Completeness [%]	99.7
Redundancy	6.5	6.4
CC(1/2)	0.999	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	10% v/v (+/-)-2-Methyl-2,4-pentanediol, 0.040M Sodium cacodylate trihydrate pH 6.0, 0.012M Spermine tetrahydrochloride, 0.080M Potassium chloride, 0.020M Barium chloride