2Q1O

Crystal Structure Analysis of the RNA Dodecamer CGC-NF2-AAUUGGCG, with an Incorporated 2,4-Difluorotoluyl Residue (NF2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	120
Detector technology	CCD
Collection date	2005-11-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9199
Spacegroup name	P 1
Unit cell lengths	22.900, 32.060, 42.930
Unit cell angles	96.24, 83.87, 93.91

Refinement procedure

Resolution	10.000 - 1.100
R-factor	0.11
Rwork	0.108
R-free	0.14200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model of Native A-RNA
RMSD bond length	0.014
RMSD bond angle	0.029
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	EPMR
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.450	1.140
High resolution limit [Å]	1.100	1.100
Rmerge	0.059	0.239
Number of reflections	45791
Completeness [%]	93.9	90.7
Redundancy	3.4	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	Droplets containing 0.5 mM oligonucleotide, 0.8 M ammonium sulfate, 0.05 M MES, pH 6.0, were equilibrated against a reservoir of 1.6 M ammonium sulfate, 0.1 M MES, pH 6.0. , VAPOR DIFFUSION, SITTING DROP, temperature 291K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	0.8 M ammonium sulfate
2	1	1	0.05 M MES
3	1	2	1.6 M ammonium sulfate
4	1	2	0.1 M MES