9KCC

DNA duplex containing copper-mediated 5-fluorouracil-cytosine base pairs

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.37776
Spacegroup name	P 41 21 2
Unit cell lengths	39.467, 39.467, 74.577
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.100 - 2.310
R-factor	0.1914
Rwork	0.190
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Modeller
RMSD bond length	0.009
RMSD bond angle	1.115
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.960	27.960	2.450
High resolution limit [Å]	2.310	6.830	2.310
Rmerge	0.032	0.024	0.611
Rmeas	0.042	0.034	0.836
Number of reflections	4875	147	751
<I/σ(I)>	7.19
Completeness [%]	91.7
Redundancy	13.6
CC(1/2)	0.998	0.997	0.634

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	MPD, MOPS, Spermine, Copper chloride