4QKK

Crystal structure of an oligonucleotide containing 5-formylcytosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	P 43 21 2
Unit cell lengths	44.393, 44.393, 46.254
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.974 - 1.400
R-factor	0.1411
Rwork	0.140
R-free	0.15930
Structure solution method	P-SAD
RMSD bond length	0.014
RMSD bond angle	1.377
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.9_1692)
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.250	1.480
High resolution limit [Å]	1.400	1.400
Rmerge	0.060	0.172
Number of reflections	9608
<I/σ(I)>	19.3	2
Completeness [%]	100.0	100
Redundancy	12.1	12.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.01M magnesium sulphate, 0.05M sodium cacodylate, 1.8M lithium sulphate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K