4HQH

Decamer Fluoro Carbocyclic LNA (R-F-cLNA) crystal structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0079
Spacegroup name	P 21 21 21
Unit cell lengths	26.115, 43.859, 45.787
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.670 - 1.800
R-factor	0.20165
Rwork	0.198
R-free	0.24609
Structure solution method	MOL REP CCP4
Starting model (for MR)	PDB ID 3EY2
RMSD bond length	0.014
RMSD bond angle	2.697
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.670	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.043	0.310
Number of reflections	4674
<I/σ(I)>	35.35	4.4
Completeness [%]	97.3	75.5
Redundancy	6	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	20 mM sodium cacodylate, pH 7.0, 40 mM potassium chloride, 6 mM Sodium Chloride, 6 mM spermine tetrahydrochloride, and 5% v/v 2-Methyl-2,4-pentanediol (MPD), VAPOR DIFFUSION, HANGING DROP, temperature 291K