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- PDB-411d: DUPLEX [5'-D(GCGTA+TACGC)]2 WITH INCORPORATED 2'-O-METHOXYETHYL R... -

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Basic information

Entry
Database: PDB / ID: 411d
TitleDUPLEX [5'-D(GCGTA+TACGC)]2 WITH INCORPORATED 2'-O-METHOXYETHYL RIBONUCLEOSIDE
ComponentsDNA (5'-D(*GP*CP*GP*TP*AP*(T39)P*AP*CP*GP*C)-3')
KeywordsDNA / DUPLEX [5'-D(GCGTA+TACGC)]2 WITH INCORPORATED 2'-O-METHOXYETHYL RIBONUCLEOSIDE
Function / homologyDNA
Function and homology information
MethodX-RAY DIFFRACTION / Resolution: 1.93 Å
AuthorsTereshko, V. / Portmann, S. / Tay, E.C. / Martin, P. / Natt, F. / Altmann, K.H. / Egli, M.
CitationJournal: Biochemistry / Year: 1998
Title: Correlating structure and stability of DNA duplexes with incorporated 2'-O-modified RNA analogues.
Authors: Tereshko, V. / Portmann, S. / Tay, E.C. / Martin, P. / Natt, F. / Altmann, K.H. / Egli, M.
History
DepositionJun 30, 1998Deposition site: NDB / Processing site: NDB
Revision 1.0Jul 17, 1998Provider: repository / Type: Initial release
Revision 1.1May 22, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Jan 16, 2013Group: Atomic model
Revision 1.4Feb 28, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: DNA (5'-D(*GP*CP*GP*TP*AP*(T39)P*AP*CP*GP*C)-3')
B: DNA (5'-D(*GP*CP*GP*TP*AP*(T39)P*AP*CP*GP*C)-3')


Theoretical massNumber of molelcules
Total (without water)6,2382
Polymers6,2382
Non-polymers00
Water1,04558
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)24.930, 44.590, 45.380
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Cell settingorthorhombic
Space group name H-MP212121

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Components

#1: DNA chain DNA (5'-D(*GP*CP*GP*TP*AP*(T39)P*AP*CP*GP*C)-3')


Mass: 3119.084 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
#2: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 58 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.02 Å3/Da / Density % sol: 39.16 %
Crystal growMethod: vapor diffusion, hanging drop / pH: 6 / Details: pH 6.00, VAPOR DIFFUSION, HANGING DROP
Components of the solutions
IDNameCrystal-IDSol-ID
1SODIUM CACODYLATE11
2MAGNESIUM ACETATE11
3(NH4)2SO411
4SODIUM CACODYLATE12
5MAGNESIUM ACETATE12
6(NH4)2SO412
Crystal grow
*PLUS
Components of the solutions
*PLUS
IDConc.Common nameCrystal-IDSol-ID
10.8 mMoligonucleotide1drop
225 mMsodium cacodylate1drop
37.5 mMmagnesium acetate1drop
4850 mMammonium sulfate1drop
550 mMsodium cacodylate1reservoir
615 mMmagnesium acetate1reservoir
71.7 Mammonium sulfate1reservoir

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Data collection

Diffraction
IDMean temperature (K)Crystal-ID
12971
21
31
41
Diffraction source
SourceTypeID
ROTATING ANODERIGAKU RU2001
2
3
4
Detector
TypeIDDetectorDate
RIGAKU RAXIS II1IMAGE PLATEJan 3, 1996
2
3
4
Radiation
IDMonochromatic (M) / Laue (L)Scattering typeWavelength-ID
1Mx-ray1
2Mx-ray2
3Mx-ray3
4Mx-ray4
Radiation wavelength
IDRelative weight
11
21
31
41
ReflectionResolution: 1.8→22.7 Å / Num. all: 4894 / Num. obs: 4894 / % possible obs: 92.7 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 5 % / Rmerge(I) obs: 0.07

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Processing

Software
NameVersionClassification
X-PLOR3.851refinement
DENZOdata reduction
SCALEPACKdata scaling
RefinementResolution: 1.93→8 Å / Cross valid method: R-FREE / σ(F): 2
RfactorNum. reflection% reflectionSelection details
Rfree0.21 289 7.7 %RANDOM
Rwork0.168 ---
all0.171 3932 --
obs0.168 3757 93.1 %-
Refinement stepCycle: LAST / Resolution: 1.93→8 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms0 414 0 58 472
Refine LS restraints
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONx_bond_d0.009
X-RAY DIFFRACTIONx_bond_d_na
X-RAY DIFFRACTIONx_bond_d_prot
X-RAY DIFFRACTIONx_angle_d
X-RAY DIFFRACTIONx_angle_d_na
X-RAY DIFFRACTIONx_angle_d_prot
X-RAY DIFFRACTIONx_angle_deg1.3
X-RAY DIFFRACTIONx_angle_deg_na
X-RAY DIFFRACTIONx_angle_deg_prot
X-RAY DIFFRACTIONx_dihedral_angle_d
X-RAY DIFFRACTIONx_dihedral_angle_d_na
X-RAY DIFFRACTIONx_dihedral_angle_d_prot
X-RAY DIFFRACTIONx_improper_angle_d
X-RAY DIFFRACTIONx_improper_angle_d_na
X-RAY DIFFRACTIONx_improper_angle_d_prot
X-RAY DIFFRACTIONx_mcbond_it
X-RAY DIFFRACTIONx_mcangle_it
X-RAY DIFFRACTIONx_scbond_it
X-RAY DIFFRACTIONx_scangle_it

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