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- PDB-4ail: Crystal Structure of an Evolved Replicating DNA Polymerase -

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Basic information

Entry
Database: PDB / ID: 4ail
TitleCrystal Structure of an Evolved Replicating DNA Polymerase
Components
  • 5'-D(*AP*CP*GP*GP*GP*TP*AP*AP*GP*CP*AP)-3'
  • 5'-D(*TP*GP*CP*TP*TP*AP*CP*DOCP)-3'
  • DNA POLYMERASE
KeywordsTRANSFERASE / B FAMILY POLYMERASE / PROTEIN DNA COMPLEX
Function / homology
Function and homology information


DNA-templated DNA replication / endonuclease activity / DNA-directed DNA polymerase / DNA-directed DNA polymerase activity / nucleotide binding / DNA binding
Similarity search - Function
DNA Polymerase; Chain A, domain 1 / DNA Polymerase, chain B, domain 1 / B family DNA polymerase, finger domain / Palm domain of DNA polymerase / B family DNA polymerase, palm domain / : / DNA polymerase family B, thumb domain / DNA-directed DNA polymerase, family B, multifunctional domain / DNA-directed DNA polymerase, family B, conserved site / DNA polymerase family B signature. ...DNA Polymerase; Chain A, domain 1 / DNA Polymerase, chain B, domain 1 / B family DNA polymerase, finger domain / Palm domain of DNA polymerase / B family DNA polymerase, palm domain / : / DNA polymerase family B, thumb domain / DNA-directed DNA polymerase, family B, multifunctional domain / DNA-directed DNA polymerase, family B, conserved site / DNA polymerase family B signature. / DNA polymerase family B / DNA polymerase family B, exonuclease domain / DNA-directed DNA polymerase, family B, exonuclease domain / DNA polymerase, palm domain superfamily / DNA polymerase type-B family / DNA-directed DNA polymerase, family B / Ribonuclease H-like superfamily/Ribonuclease H / Nucleotidyltransferase; domain 5 / Helix Hairpins / Ribonuclease H superfamily / Ribonuclease H-like superfamily / DNA/RNA polymerase superfamily / Alpha-Beta Complex / 2-Layer Sandwich / Orthogonal Bundle / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
DNA / DNA (> 10) / DNA polymerase
Similarity search - Component
Biological speciesPYROCOCCUS FURIOSUS (archaea)
SYNTHETIC CONSTRUCT (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.9 Å
AuthorsWynne, S.A. / Holliger, P. / Leslie, A.G.W.
Citation
Journal: Plos One / Year: 2013
Title: Structures of an Apo and a Binary Complex of an Evolved Archeal B Family DNA Polymerase Capable of Synthesising Highly Cy-Dye Labelled DNA.
Authors: Wynne, S.A. / Pinheiro, V.B. / Holliger, P. / Leslie, A.G.
#1: Journal: J.Am.Chem.Soc. / Year: 2010
Title: Cydna: Synthesis and Replication of Highly Cy-Dye Substituted DNA by an Evolved Polymerase.
Authors: Ramsay, N. / Jemth, A. / Brown, A. / Crampton, N. / Dear, P. / Holliger, P.
History
DepositionFeb 10, 2012Deposition site: PDBE / Processing site: PDBE
Revision 1.0Mar 7, 2012Provider: repository / Type: Initial release
Revision 1.1Aug 28, 2013Group: Database references
Revision 1.2Dec 20, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id
Revision 1.3Nov 13, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

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


Theoretical massNumber of molelcules
Total (without water)95,8823
Polymers95,8823
Non-polymers00
Water1,42379
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3900 Å2
ΔGint-17.2 kcal/mol
Surface area37060 Å2
MethodPISA
Unit cell
Length a, b, c (Å)92.850, 126.770, 205.630
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number20
Space group name H-MC2221

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Components

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


Mass: 3407.249 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) SYNTHETIC CONSTRUCT (others)
#2: DNA chain 5'-D(*TP*GP*CP*TP*TP*AP*CP*DOCP)-3'


Mass: 2361.580 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) SYNTHETIC CONSTRUCT (others)
#3: Protein DNA POLYMERASE / PFU POLYMERASE


Mass: 90113.172 Da / Num. of mol.: 1 / Mutation: YES
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) PYROCOCCUS FURIOSUS (archaea) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / Variant (production host): STRATAGENE CODON PLUS (RIL) / References: UniProt: P61875, DNA-directed DNA polymerase
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 79 / Source method: isolated from a natural source / Formula: H2O
Compound detailsENGINEERED RESIDUE IN CHAIN C, VAL 93 TO GLN ENGINEERED RESIDUE IN CHAIN C, ASP 141 TO ALA ...ENGINEERED RESIDUE IN CHAIN C, VAL 93 TO GLN ENGINEERED RESIDUE IN CHAIN C, ASP 141 TO ALA ENGINEERED RESIDUE IN CHAIN C, GLU 143 TO ALA ENGINEERED RESIDUE IN CHAIN C, VAL 337 TO ILE ENGINEERED RESIDUE IN CHAIN C, GLU 399 TO ASP ENGINEERED RESIDUE IN CHAIN C, ASN 400 TO ASP ENGINEERED RESIDUE IN CHAIN C, ARG 407 TO ILE ENGINEERED RESIDUE IN CHAIN C, TYR 546 TO HIS
Has protein modificationY

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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: 3.15 Å3/Da / Density % sol: 61.04 % / Description: NONE
Crystal growpH: 6.5
Details: 0.1 M SODIUM CACODYLATE PH 6.5, 0.1 M SODIUM CITRATE, 30 % ISOPROPANOL, 10 MM DCTP

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9763
DetectorType: ADSC CCD / Detector: CCD / Date: Feb 20, 2009
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9763 Å / Relative weight: 1
ReflectionResolution: 1.9→60.52 Å / Num. obs: 26919 / % possible obs: 98.8 % / Observed criterion σ(I): -5 / Redundancy: 3.6 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 10.6
Reflection shellResolution: 2.9→3.06 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.73 / Mean I/σ(I) obs: 2 / % possible all: 98.9

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Processing

Software
NameVersionClassification
REFMAC5.7.0002refinement
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4AHC

4ahc


Resolution: 2.9→102.82 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.912 / SU B: 18.582 / SU ML: 0.342 / Cross valid method: THROUGHOUT / ESU R Free: 0.39 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY
RfactorNum. reflection% reflectionSelection details
Rfree0.25933 1352 5 %RANDOM
Rwork0.22707 ---
obs0.22873 25534 98.53 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 72.472 Å2
Baniso -1Baniso -2Baniso -3
1--3.42 Å20 Å20 Å2
2---2.93 Å20 Å2
3---6.35 Å2
Refinement stepCycle: LAST / Resolution: 2.9→102.82 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6145 329 0 79 6553
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0130.0196673
X-RAY DIFFRACTIONr_bond_other_d0.0010.024649
X-RAY DIFFRACTIONr_angle_refined_deg0.8251.9429046
X-RAY DIFFRACTIONr_angle_other_deg0.7683.00111311
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.2025.041756
X-RAY DIFFRACTIONr_dihedral_angle_2_deg27.7823.87292
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.406151187
X-RAY DIFFRACTIONr_dihedral_angle_4_deg10.841542
X-RAY DIFFRACTIONr_chiral_restr0.1250.204978
X-RAY DIFFRACTIONr_gen_planes_refined0.0030.0217019
X-RAY DIFFRACTIONr_gen_planes_other0.0010.021359
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.9→2.975 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.388 85 -
Rwork0.364 1751 -
obs--98.66 %

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