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- PDB-6zxx: Catabolic reductive dehalogenase NpRdhA, N-terminally tagged. -

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Basic information

Entry
Database: PDB / ID: 6zxx
TitleCatabolic reductive dehalogenase NpRdhA, N-terminally tagged.
ComponentsOxidoreductase, NAD-binding/iron-sulfur cluster-binding protein
KeywordsOXIDOREDUCTASE / reductive dehalogenase / B12 / iron-sulfur
Function / homology
Function and homology information


4 iron, 4 sulfur cluster binding / metal ion binding
Similarity search - Function
Reductive dehalogenase subunit / 4Fe-4S dicluster domain / 4Fe-4S ferredoxin, iron-sulphur binding, conserved site / 4Fe-4S ferredoxin-type iron-sulfur binding region signature. / 4Fe-4S ferredoxin-type iron-sulfur binding domain profile. / 4Fe-4S ferredoxin-type, iron-sulphur binding domain
Similarity search - Domain/homology
COBALAMIN / BROMIDE ION / 3 bromo 4 hydroxybenzoic acid / 3,5-bis(bromanyl)-4-oxidanyl-benzoic acid / IRON/SULFUR CLUSTER / Oxidoreductase, NAD-binding/iron-sulfur cluster-binding protein
Similarity search - Component
Biological speciesNitratireductor pacificus pht-3B (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 1.99 Å
AuthorsLeys, D. / Halliwell, T.
Funding support United Kingdom, 1items
OrganizationGrant numberCountry
Biotechnology and Biological Sciences Research Council (BBSRC)BB/M007316/1 United Kingdom
CitationJournal: Microorganisms / Year: 2020
Title: Catabolic Reductive Dehalogenase Substrate Complex Structures Underpin Rational Repurposing of Substrate Scope.
Authors: Halliwell, T. / Fisher, K. / Payne, K.A.P. / Rigby, S.E.J. / Leys, D.
History
DepositionJul 30, 2020Deposition site: PDBE / Processing site: PDBE
Revision 1.0Sep 16, 2020Provider: repository / Type: Initial release
Revision 1.1Jan 31, 2024Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / database_2 / pdbx_initial_refinement_model
Item: _citation.country / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Oxidoreductase, NAD-binding/iron-sulfur cluster-binding protein
B: Oxidoreductase, NAD-binding/iron-sulfur cluster-binding protein
C: Oxidoreductase, NAD-binding/iron-sulfur cluster-binding protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)247,11624
Polymers239,1683
Non-polymers7,94821
Water13,475748
1
A: Oxidoreductase, NAD-binding/iron-sulfur cluster-binding protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)82,3728
Polymers79,7231
Non-polymers2,6497
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Oxidoreductase, NAD-binding/iron-sulfur cluster-binding protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)82,3728
Polymers79,7231
Non-polymers2,6497
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Oxidoreductase, NAD-binding/iron-sulfur cluster-binding protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)82,3728
Polymers79,7231
Non-polymers2,6497
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)180.182, 170.391, 107.957
Angle α, β, γ (deg.)90.00, 99.16, 90.00
Int Tables number5
Space group name H-MC121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
12A
22C
13B
23C

NCS domain segments:
Dom-IDComponent-IDEns-IDRefine codeAuth asym-IDAuth seq-ID
1010A0 - 701
2010B0 - 699
1020A0 - 699
2020C0 - 697
1030B0 - 697
2030C0 - 697

NCS ensembles :
ID
1
2
3

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Components

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Protein , 1 types, 3 molecules ABC

#1: Protein Oxidoreductase, NAD-binding/iron-sulfur cluster-binding protein


Mass: 79722.570 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Nitratireductor pacificus pht-3B (bacteria)
Gene: NA2_14372 / Production host: Bacillus megaterium (bacteria) / References: UniProt: K2MB66

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Non-polymers , 7 types, 769 molecules

#2: Chemical
ChemComp-SF4 / IRON/SULFUR CLUSTER


Mass: 351.640 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Fe4S4
#3: Chemical ChemComp-B12 / COBALAMIN


Mass: 1330.356 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C62H89CoN13O14P / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Na
#5: Chemical ChemComp-QSH / 3,5-bis(bromanyl)-4-oxidanyl-benzoic acid


Mass: 295.913 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C7H4Br2O3 / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical ChemComp-QSB / 3 bromo 4 hydroxybenzoic acid / 3-bromanyl-4-oxidanyl-benzoic acid


Mass: 217.017 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C7H5BrO3 / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical ChemComp-BR / BROMIDE ION


Mass: 79.904 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Br
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 748 / Source method: isolated from a natural source / Formula: H2O

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Details

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: 3.56 Å3/Da / Density % sol: 65.47 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop
Details: 0.1 M Bis-Tris propane (pH 8.5), 0.2 M sodium nitrate and 20% w/v PEG3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I04-1 / Wavelength: 0.9159 Å
DetectorType: DECTRIS PILATUS3 R CdTe 300K / Detector: PIXEL / Date: Dec 10, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9159 Å / Relative weight: 1
ReflectionResolution: 1.99→123.05 Å / Num. obs: 102481 / % possible obs: 94.5 % / Redundancy: 3.4 % / CC1/2: 1 / Rrim(I) all: 0.149 / Net I/σ(I): 7.3
Reflection shellResolution: 1.99→2.26 Å / Redundancy: 3.2 % / Num. unique obs: 5124 / CC1/2: 0.6 / Rrim(I) all: 0.886 / % possible all: 75.5

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Processing

Software
NameVersionClassification
REFMAC5.7.0029refinement
xia2data reduction
xia2data scaling
PHASERphasing
RefinementMethod to determine structure: FOURIER SYNTHESIS
Starting model: 6ZXU

6zxu


Resolution: 1.99→106.58 Å / Cor.coef. Fo:Fc: 0.944 / Cor.coef. Fo:Fc free: 0.92 / SU B: 4.098 / SU ML: 0.113 / Cross valid method: THROUGHOUT / ESU R: 0.359 / ESU R Free: 0.237 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.2179 5033 4.9 %RANDOM
Rwork0.18201 ---
obs0.18378 97449 94.5 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 30.866 Å2
Baniso -1Baniso -2Baniso -3
1--0.16 Å2-0 Å2-0.08 Å2
2--0.27 Å20 Å2
3----0.08 Å2
Refinement stepCycle: 1 / Resolution: 1.99→106.58 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms15770 0 396 748 16914
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0140.01916601
X-RAY DIFFRACTIONr_bond_other_d0.0060.0215517
X-RAY DIFFRACTIONr_angle_refined_deg1.8662.00122639
X-RAY DIFFRACTIONr_angle_other_deg1.481335564
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.26252096
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.13322.684719
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.844152565
X-RAY DIFFRACTIONr_dihedral_angle_4_deg18.80215174
X-RAY DIFFRACTIONr_chiral_restr0.0950.22417
X-RAY DIFFRACTIONr_gen_planes_refined0.0090.02119096
X-RAY DIFFRACTIONr_gen_planes_other0.0060.023810
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
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Rms dev position: 0.11 Å / Weight position: 0.05

Ens-IDDom-IDAuth asym-IDNumber
11A41356
12B41356
21A39930
22C39930
31B39810
32C39810
LS refinement shellResolution: 1.99→2.038 Å
RfactorNum. reflection% reflection
Rfree0.316 9 -
Rwork0.306 109 -
obs--75 %

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