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- PDB-1jx4: Crystal Structure of a Y-family DNA Polymerase in a Ternary Compl... -

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Basic information

Entry
Database: PDB / ID: 1jx4
TitleCrystal Structure of a Y-family DNA Polymerase in a Ternary Complex with DNA Substrates and an Incoming Nucleotide
Components
  • 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*CP*TP*A)-3'
  • 5'-D(*T*TP*CP*AP*TP*TP*AP*GP*TP*CP*CP*TP*TP*CP*CP*CP*CP*C)-3'
  • DNA polymerase IV (family Y)
KeywordsTRANSFERASE/DNA / DNA polymerase / protein-DNA complex / Y-family / TRANSFERASE-DNA COMPLEX
Function / homology
Function and homology information


error-prone translesion synthesis / DNA-templated DNA replication / damaged DNA binding / DNA-directed DNA polymerase / DNA-directed DNA polymerase activity / magnesium ion binding / cytoplasm
Similarity search - Function
DNA polymerase type-Y, HhH motif / IMS family HHH motif / : / DNA polymerase IV / DNA polymerase, Y-family, little finger domain / MutS, DNA mismatch repair protein, domain I - #60 / MutS, DNA mismatch repair protein, domain I / DNA polymerase, Y-family, little finger domain / impB/mucB/samB family C-terminal domain / UmuC domain ...DNA polymerase type-Y, HhH motif / IMS family HHH motif / : / DNA polymerase IV / DNA polymerase, Y-family, little finger domain / MutS, DNA mismatch repair protein, domain I - #60 / MutS, DNA mismatch repair protein, domain I / DNA polymerase, Y-family, little finger domain / impB/mucB/samB family C-terminal domain / UmuC domain / DNA polymerase, Y-family, little finger domain superfamily / impB/mucB/samB family / UmuC domain profile. / Reverse transcriptase/Diguanylate cyclase domain / Dna Ligase; domain 1 / 5' to 3' exonuclease, C-terminal subdomain / DNA polymerase; domain 1 / Reverse transcriptase/Diguanylate cyclase domain / Alpha-Beta Plaits / DNA/RNA polymerase superfamily / 2-Layer Sandwich / Orthogonal Bundle / 3-Layer(aba) Sandwich / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
2',3'-DIDEOXYADENOSINE-5'-DIPHOSPHATE / DNA / DNA (> 10) / DNA polymerase IV
Similarity search - Component
Biological speciesSulfolobus solfataricus (archaea)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MAD / Resolution: 1.7 Å
AuthorsLing, H. / Boudsocq, F. / Woodgate, R. / Yang, W.
CitationJournal: Cell(Cambridge,Mass.) / Year: 2001
Title: Crystal structure of a Y-family DNA polymerase in action: a mechanism for error-prone and lesion-bypass replication.
Authors: Ling, H. / Boudsocq, F. / Woodgate, R. / Yang, W.
History
DepositionSep 5, 2001Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 5, 2001Provider: repository / Type: Initial release
Revision 1.1Apr 27, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Nov 16, 2011Group: Atomic model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
P: 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*CP*TP*A)-3'
T: 5'-D(*T*TP*CP*AP*TP*TP*AP*GP*TP*CP*CP*TP*TP*CP*CP*CP*CP*C)-3'
A: DNA polymerase IV (family Y)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)50,4586
Polymers49,9983
Non-polymers4603
Water9,458525
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)97.090, 102.820, 52.300
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number18
Space group name H-MP21212
Components on special symmetry positions
IDModelComponents
11A-4393-

HOH

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Components

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DNA chain , 2 types, 2 molecules PT

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


Mass: 4105.685 Da / Num. of mol.: 1 / Source method: obtained synthetically
#2: DNA chain 5'-D(*T*TP*CP*AP*TP*TP*AP*GP*TP*CP*CP*TP*TP*CP*CP*CP*CP*C)-3'


Mass: 5353.465 Da / Num. of mol.: 1 / Source method: obtained synthetically

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Protein , 1 types, 1 molecules A

#3: Protein DNA polymerase IV (family Y)


Mass: 40539.242 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Sulfolobus solfataricus (archaea) / Gene: dpo4 / Plasmid: pet22b / Production host: Escherichia coli (E. coli) / Strain (production host): B834(DE3) / References: UniProt: Q97W02, DNA-directed DNA polymerase

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Non-polymers , 4 types, 528 molecules

#4: Chemical ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Ca
#5: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#6: Chemical ChemComp-ADI / 2',3'-DIDEOXYADENOSINE-5'-DIPHOSPHATE


Mass: 395.202 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C10H15N5O8P2
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 525 / 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: 2.59 Å3/Da / Density % sol: 52.53 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7
Details: 16% PEG 3350, 0.1 M Hepes (pH 7.0), 100 mM calcium acetate, 2.5% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Components of the solutions
IDNameCrystal-IDSol-ID
1PEG 335011
2Hepes (pH 7.0)11
3calcium acetate11
4glycerol11
Crystal grow
*PLUS
Temperature: 20 ℃ / pH: 7
Components of the solutions
*PLUS
IDConc.Common nameCrystal-IDSol-IDDetailsChemical formula
11 mMddATP1dropor ddGTP
220 mMHEPES1drop
360 mM1dropNaCl
45 mM1dropMgCl2
51.0 mMdithiothreitol1drop
68 mg/mlprotein1drop
716 %PEG33501reservoir
80.1 MHEPES1reservoir
9100 mMcalcium acetate1reservoir
102.5 %glycerol1reservoir

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: NSLS / Beamline: X9B / Wavelength: 0.9832 Å
DetectorType: MARRESEARCH / Detector: CCD / Date: Jun 1, 2001 / Details: mirrors
RadiationMonochromator: Si crystal / Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9832 Å / Relative weight: 1
ReflectionResolution: 1.7→30 Å / Num. all: 58391 / Num. obs: 57010 / % possible obs: 97.6 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -1 / Redundancy: 5.04 % / Biso Wilson estimate: 27.2 Å2 / Rmerge(I) obs: 0.04 / Rsym value: 0.04 / Net I/σ(I): 33.7
Reflection shellResolution: 1.7→1.73 Å / Redundancy: 4.34 % / Rmerge(I) obs: 0.55 / Mean I/σ(I) obs: 2.2 / Num. unique all: 2815 / Rsym value: 0.554 / % possible all: 98.4
Reflection
*PLUS
Rmerge(I) obs: 0.04
Reflection shell
*PLUS
% possible obs: 98.4 % / Rmerge(I) obs: 0.554

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Processing

Software
NameVersionClassification
SOLVEphasing
CNS1refinement
DENZOdata reduction
SCALEPACKdata scaling
RefinementMethod to determine structure: MAD / Resolution: 1.7→500 Å / Isotropic thermal model: Isotropic / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
Details: mlhl: maximum likelihood target using amplitudes and phase probability distribution
RfactorNum. reflection% reflectionSelection details
Rfree0.228 1122 -random
Rwork0.213 ---
all0.213 58391 --
obs0.213 57010 97.6 %-
Displacement parametersBiso mean: 34.9 Å2
Baniso -1Baniso -2Baniso -3
1--9.07 Å20 Å20 Å2
2--2.618 Å20 Å2
3---6.458 Å2
Refinement stepCycle: LAST / Resolution: 1.7→500 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2791 611 27 525 3954
Refine LS restraints
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONc_bond_d0.017
X-RAY DIFFRACTIONc_angle_deg1.943
LS refinement shellResolution: 1.7→1.73 Å / Rfactor Rfree error: 0.007
RfactorNum. reflection% reflection
Rfree0.373 62 -
Rwork0.366 --
obs--98.4 %
Software
*PLUS
Name: CNS / Version: 1 / Classification: refinement
Refinement
*PLUS
Lowest resolution: 500 Å / σ(F): 0
Solvent computation
*PLUS
Displacement parameters
*PLUS
Biso mean: 34.9 Å2
LS refinement shell
*PLUS
Rfactor Rfree: 0.373 / Rfactor Rwork: 0.366

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