6WK7

Crystal Structure Analysis of a poly(thymine) DNA duplex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-09-29
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	I 2 3
Unit cell lengths	67.665, 67.665, 67.665
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.624 - 2.423
R-factor	0.2311
Rwork	0.228
R-free	0.26250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1d3x
RMSD bond length	0.011
RMSD bond angle	1.288
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (1.12)
Refinement software	PHENIX (1.12-2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.460
High resolution limit [Å]	2.420	6.560	2.420
Rmerge	0.054	0.024	0.362
Rmeas	0.057	0.026	0.382
Rpim	0.017	0.008	0.120
Total number of observations	22011
Number of reflections	2064	119	89
<I/σ(I)>	10.9
Completeness [%]	99.3	98.3	88.1
Redundancy	10.7	9.6	9.6
CC(1/2)		1.000	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	magnesium chloride hexahydrate, MOPS, ammonium sulfate, spermine