5DO5

Crystal Structure of 2'-Fluoro-RNA bearing a phosphorodithioate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-03
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	C 1 2 1
Unit cell lengths	41.237, 34.366, 31.976
Unit cell angles	90.00, 127.50, 90.00

Refinement procedure

Resolution	50.000 - 1.200
Rwork	0.190
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID:2Q1R
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	SHELX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.240
High resolution limit [Å]	1.200	2.590	1.200
Rmerge	0.069	0.053	0.293
Rmeas	0.077	0.060	0.361
Rpim	0.032	0.026	0.209
Total number of observations	62980
Number of reflections	11122
<I/σ(I)>	11.6
Completeness [%]	99.3	99.6	94
Redundancy	5.7	6.2	2.6
CC(1/2)		0.995	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	sodium cacodylate, pH 6.0, 40 mM sodium chloride, 10 mM magnesium chloride, 6 mM spermine tetrahydrochloride, and 5% v/v MPD