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- PDB-1rqe: Propionibacterium shermanii transcarboxylase 5S subunit bound to ... -

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Basic information

Entry
Database: PDB / ID: 1rqe
TitlePropionibacterium shermanii transcarboxylase 5S subunit bound to oxaloacetate
Componentstranscarboxylase 5S subunit
KeywordsTRANSFERASE / TIM-barrel / carbamylated lysine / transcarboxylase / cobalt / oxaloacetate
Function / homology
Function and homology information


methylmalonyl-CoA carboxytransferase / methylmalonyl-CoA carboxytransferase activity / pyruvate carboxylase activity / gluconeogenesis / metal ion binding / cytoplasm
Similarity search - Function
: / Carboxylase, conserved domain / Conserved carboxylase domain / Pyruvate carboxyltransferase / HMGL-like / Pyruvate carboxyltransferase domain. / Aldolase class I / Aldolase-type TIM barrel / TIM Barrel / Alpha-Beta Barrel / Alpha Beta
Similarity search - Domain/homology
: / OXALOACETATE ION / Methylmalonyl-CoA carboxyltransferase 5S subunit
Similarity search - Component
Biological speciesPropionibacterium freudenreichii subsp. shermanii (bacteria)
MethodX-RAY DIFFRACTION / Isomorphous replacement / Resolution: 2.5 Å
AuthorsHall, P.R. / Zheng, R. / Antony, L. / Pusztai-Carey, M. / Carey, P.R. / Yee, V.C.
Citation
Journal: Embo J. / Year: 2004
Title: Transcarboxylase 5S structures: assembly and catalytic mechanism of a multienzyme complex subunit.
Authors: Hall, P.R. / Zheng, R. / Antony, L. / Pusztai-Carey, M. / Carey, P.R. / Yee, V.C.
#1: Journal: Acta Crystallogr.,Sect.D / Year: 2004
Title: Expression and crystallization of several forms of the Propionibacterium shermanii transcarboxylase 5S subunit
Authors: Hall, P.R. / Zheng, R. / Pusztai-Carey, M. / van den Akker, F. / Carey, P.R. / Yee, V.C.
History
DepositionDec 5, 2003Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 7, 2004Provider: repository / Type: Initial release
Revision 1.1Apr 29, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Nov 16, 2011Group: Atomic model
Revision 1.4Aug 23, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_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_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: transcarboxylase 5S subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)59,7993
Polymers59,6091
Non-polymers1902
Water3,387188
1
A: transcarboxylase 5S subunit
hetero molecules

A: transcarboxylase 5S subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)119,5996
Polymers119,2192
Non-polymers3804
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation3_754-x+2,y,-z-1/21
Unit cell
Length a, b, c (Å)95.865, 145.488, 78.192
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number20
Space group name H-MC2221
Components on special symmetry positions
IDModelComponents
11A-538-

HOH

21A-555-

HOH

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Components

#1: Protein transcarboxylase 5S subunit


Mass: 59609.465 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Propionibacterium freudenreichii subsp. shermanii (bacteria)
Species: Propionibacterium freudenreichii / Strain: subsp. shermanii / Gene: 5S / Plasmid: pETBlue-2 / Production host: Escherichia coli (E. coli) / Strain (production host): Tuner(DE3)pLacI
References: UniProt: Q70AC7, methylmalonyl-CoA carboxytransferase
#2: Chemical ChemComp-OAA / OXALOACETATE ION


Mass: 131.064 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C4H3O5
#3: Chemical ChemComp-CO / COBALT (II) ION


Mass: 58.933 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Co
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 188 / 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: 2.29 Å3/Da / Density % sol: 46.21 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7
Details: PEG 4000, Tris, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 95 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU RUH3R / Wavelength: 1.5418
DetectorType: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: May 3, 2003
RadiationMonochromator: Yale Mirrors / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 2.5→30 Å / Num. all: 19290 / Num. obs: 16792 / % possible obs: 87.1 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 6.2 % / Biso Wilson estimate: 25.8 Å2 / Rmerge(I) obs: 0.066 / Net I/σ(I): 22.8
Reflection shellResolution: 2.5→2.59 Å / Rmerge(I) obs: 0.153 / Mean I/σ(I) obs: 7.2 / % possible all: 86.3

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Processing

Software
NameVersionClassification
CNS1.1refinement
DENZOdata reduction
SCALEPACKdata scaling
CNSphasing
RefinementMethod to determine structure: Isomorphous replacement
Starting model: PDB ENTRY 1RQB

1rqb


Resolution: 2.5→27.17 Å / Rfactor Rfree error: 0.008 / Data cutoff high absF: 281546.18 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
RfactorNum. reflection% reflectionSelection details
Rfree0.226 834 5 %RANDOM
Rwork0.152 ---
all0.156 19290 --
obs0.156 16792 87.2 %-
Solvent computationSolvent model: FLAT MODEL / Bsol: 32.3617 Å2 / ksol: 0.305673 e/Å3
Displacement parametersBiso mean: 31.7 Å2
Baniso -1Baniso -2Baniso -3
1--0.48 Å20 Å20 Å2
2---1.77 Å20 Å2
3---2.25 Å2
Refine analyze
FreeObs
Luzzati coordinate error0.32 Å0.21 Å
Luzzati d res low-5 Å
Luzzati sigma a0.33 Å0.19 Å
Refinement stepCycle: LAST / Resolution: 2.5→27.17 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3671 0 10 188 3869
Refine LS restraints
Refine-IDTypeDev idealDev ideal target
X-RAY DIFFRACTIONc_bond_d0.007
X-RAY DIFFRACTIONc_angle_deg1.4
X-RAY DIFFRACTIONc_dihedral_angle_d22.3
X-RAY DIFFRACTIONc_improper_angle_d0.86
X-RAY DIFFRACTIONc_mcbond_it2.213
X-RAY DIFFRACTIONc_mcangle_it3.33.5
X-RAY DIFFRACTIONc_scbond_it3.293.5
X-RAY DIFFRACTIONc_scangle_it4.64
LS refinement shellResolution: 2.5→2.66 Å / Rfactor Rfree error: 0.028 / Total num. of bins used: 6
RfactorNum. reflection% reflection
Rfree0.284 103 4.6 %
Rwork0.179 2160 -
obs-2263 71.5 %
Xplor file
Refine-IDSerial noParam fileTopol file
X-RAY DIFFRACTION1PROTEIN_REP.PARAMPROTEIN.TOP
X-RAY DIFFRACTION2ION.PARAMLIG_DUNDEE.TOP
X-RAY DIFFRACTION3WATER_REP.PARAM
X-RAY DIFFRACTION4LIG_DUNDEE.PAR

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