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- PDB-6k8u: Crystal structure of C-domain with NADP of baterial malonyl-CoA r... -

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Basic information

Entry
Database: PDB / ID: 6k8u
TitleCrystal structure of C-domain with NADP of baterial malonyl-CoA reductase
ComponentsNAD-dependent epimerase/dehydratase:Short-chain dehydrogenase/reductase SDR
KeywordsOXIDOREDUCTASE / SDR domain
Function / homologyfatty acid elongation / oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor / short chain dehydrogenase / Short-chain dehydrogenase/reductase SDR / NAD(P)-binding domain superfamily / nucleotide binding / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / NAD-dependent epimerase/dehydratase:Short-chain dehydrogenase/reductase SDR
Function and homology information
Biological speciesPorphyrobacter dokdonensis DSW-74 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2 Å
AuthorsKim, S. / Kim, K.-J.
CitationJournal: Environ.Microbiol. / Year: 2020
Title: Structural insight into bi-functional malonyl-CoA reductase.
Authors: Son, H.F. / Kim, S. / Seo, H. / Hong, J. / Lee, D. / Jin, K.S. / Park, S. / Kim, K.J.
History
DepositionJun 13, 2019Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Mar 18, 2020Provider: repository / Type: Initial release
Revision 1.1Nov 22, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: NAD-dependent epimerase/dehydratase:Short-chain dehydrogenase/reductase SDR
B: NAD-dependent epimerase/dehydratase:Short-chain dehydrogenase/reductase SDR
hetero molecules


Theoretical massNumber of molelcules
Total (without water)154,52421
Polymers151,4122
Non-polymers3,11219
Water9,836546
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area12160 Å2
ΔGint-241 kcal/mol
Surface area47420 Å2
MethodPISA
Unit cell
Length a, b, c (Å)110.857, 116.691, 134.429
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein NAD-dependent epimerase/dehydratase:Short-chain dehydrogenase/reductase SDR


Mass: 75705.797 Da / Num. of mol.: 2 / Fragment: SDR C-domain
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Porphyrobacter dokdonensis DSW-74 (bacteria)
Gene: I603_0811 / Plasmid: pET28a / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A1A7BFR5
#2: Chemical ChemComp-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE


Mass: 743.405 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C21H28N7O17P3 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3 / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: SO4 / Feature type: SUBJECT OF INVESTIGATION
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 546 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

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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: 3.05 Å3/Da / Density % sol: 59.69 %
Crystal growTemperature: 295 K / Method: vapor diffusion, hanging drop / pH: 8 / Details: Li2SO4, HEPES

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: PAL/PLS / Beamline: 7A (6B, 6C1) / Wavelength: 0.97935 Å
DetectorType: ADSC QUANTUM 270 / Detector: CCD / Date: Sep 16, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97935 Å / Relative weight: 1
ReflectionResolution: 2→50 Å / Num. obs: 116476 / % possible obs: 99 % / Redundancy: 6.4 % / CC1/2: 0.993 / Rmerge(I) obs: 0.077 / Rpim(I) all: 0.031 / Rsym value: 0.083 / Net I/σ(I): 34.4
Reflection shellResolution: 2→2.03 Å / Rmerge(I) obs: 0.282 / Num. unique obs: 5779 / CC1/2: 0.908 / Rpim(I) all: 0.129 / Rsym value: 0.312

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Processing

Software
NameVersionClassification
HKL-2000data reduction
REFMAC5.8.0238refinement
PDB_EXTRACT3.25data extraction
HKL-2000data scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6K8S

6k8s


Resolution: 2→31.86 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.945 / SU B: 2.99 / SU ML: 0.083 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.134 / ESU R Free: 0.127
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
RfactorNum. reflection% reflectionSelection details
Rfree0.2049 5810 5 %RANDOM
Rwork0.1744 ---
obs0.1764 110624 98.92 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parametersBiso max: 119.75 Å2 / Biso mean: 28.572 Å2 / Biso min: 8.76 Å2
Baniso -1Baniso -2Baniso -3
1-0.54 Å20 Å20 Å2
2--0.41 Å2-0 Å2
3----0.95 Å2
Refinement stepCycle: final / Resolution: 2→31.86 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms10145 0 183 546 10874
Biso mean--48.76 32.28 -
Num. residues----1322
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0120.01310546
X-RAY DIFFRACTIONr_bond_other_d0.0010.0179837
X-RAY DIFFRACTIONr_angle_refined_deg1.7381.65414338
X-RAY DIFFRACTIONr_angle_other_deg1.4171.58122681
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.67651329
X-RAY DIFFRACTIONr_dihedral_angle_2_deg33.47921.073578
X-RAY DIFFRACTIONr_dihedral_angle_3_deg15.657151719
X-RAY DIFFRACTIONr_dihedral_angle_4_deg16.42415100
X-RAY DIFFRACTIONr_chiral_restr0.0850.21359
X-RAY DIFFRACTIONr_gen_planes_refined0.0090.0211929
X-RAY DIFFRACTIONr_gen_planes_other0.0010.022285
LS refinement shellResolution: 2.002→2.054 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.248 435 -
Rwork0.206 7932 -
all-8367 -
obs--97.03 %

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