4RBY

First X-ray structure of RNA containing guanosine phosphorodithioate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-11
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	40.932, 35.015, 31.873
Unit cell angles	90.00, 128.80, 90.00

Refinement procedure

Resolution	50.000 - 1.190
Rwork	0.181
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q1r
RMSD bond length	0.011
RMSD bond angle	0.028
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP ((CCP4))
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.230
High resolution limit [Å]	1.190	1.190
Rmerge	0.044	0.037
Number of reflections	11213
<I/σ(I)>	16.49	20.71
Completeness [%]	97.7	88.5
Redundancy	7	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	20 mM sodium cacodylate, 40 mM sodium chloride, 10 mM barium chloride, 6 mM spermine tetrahydrochloride, 5% v/v MPD, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K