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- PDB-8rfu: Low pH (5.5) nitrite-bound MSOX movie series dataset 40 of the co... -

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Basic information

Entry
Database: PDB / ID: 8rfu
TitleLow pH (5.5) nitrite-bound MSOX movie series dataset 40 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [40.80 MGy] - water ligand + decarboxylated AspCAT (final)
ComponentsCopper-containing nitrite reductase
KeywordsOXIDOREDUCTASE / Copper nitrite reductase / Copper-containing nitrite reductase / BrJNiR / low pH / nitrite-bound / MSOX
Function / homology
Function and homology information


denitrification pathway / nitrite reductase (NO-forming) / nitrite reductase (NO-forming) activity / nitrate assimilation / periplasmic space / copper ion binding
Similarity search - Function
Nitrite reductase, copper-type / Multicopper oxidase, type 1 / Multicopper oxidase / Multicopper oxidase, N-terminal / Multicopper oxidase / Cupredoxin
Similarity search - Domain/homology
sucrose / COPPER (II) ION / NITRITE ION / Copper-containing nitrite reductase
Similarity search - Component
Biological speciesBradyrhizobium diazoefficiens USDA 110 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.18 Å
AuthorsRose, S.L. / Ferroni, F.M. / Antonyuk, S.V. / Eady, R.R. / Hasnain, S.S.
Funding support United Kingdom, Argentina, 2items
OrganizationGrant numberCountry
Biotechnology and Biological Sciences Research Council (BBSRC)BB/N013972/1 United Kingdom
Agencia Nacional de Promocion Cientifica y Tecnologica (FONCYT)PICT 2020-00522 Argentina
CitationJournal: J.Mol.Biol. / Year: 2024
Title: Spectroscopically validated pH-dependent MSOX movies provide detailed mechanism of copper nitrite reductases.
Authors: Rose, S.L. / Martin Ferroni, F. / Horrell, S. / Dante Brondino, C. / Eady, R.R. / Jaho, S. / Hough, M.A. / Owen, R.L. / Antonyuk, S.V. / Samar Hasnain, S.
History
DepositionDec 13, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jul 24, 2024Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Copper-containing nitrite reductase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,10210
Polymers37,1061
Non-polymers9969
Water1,29772
1
A: Copper-containing nitrite reductase
hetero molecules

A: Copper-containing nitrite reductase
hetero molecules

A: Copper-containing nitrite reductase
hetero molecules

hetero molecules

hetero molecules

hetero molecules


Theoretical massNumber of molelcules
Total (without water)114,30630
Polymers111,3193
Non-polymers2,98727
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_565-y,x-y+1,z1
crystal symmetry operation3_455-x+y-1,-x,z1
crystal symmetry operation1_554x,y,z-11
crystal symmetry operation2_564-y,x-y+1,z-11
crystal symmetry operation3_454-x+y-1,-x,z-11
Buried area16590 Å2
ΔGint-259 kcal/mol
Surface area35760 Å2
Unit cell
Length a, b, c (Å)104.520, 104.520, 64.690
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number173
Space group name H-MP63

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Components

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Protein / Sugars , 2 types, 2 molecules A

#1: Protein Copper-containing nitrite reductase


Mass: 37106.199 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Bradyrhizobium diazoefficiens USDA 110 (bacteria)
Gene: nirK / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q89EJ6
#2: Polysaccharide beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose


Type: oligosaccharide, Oligosaccharide / Class: Nutrient / Mass: 342.297 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Details: oligosaccharide with reducing-end-to-reducing-end glycosidic bond
References: sucrose
DescriptorTypeProgram
DFrufb2-1DGlcpaGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,2,1/[ha122h-2b_2-5][a2122h-1a_1-5]/1-2/a2-b1WURCSPDB2Glycan 1.1.0
[][b-D-Fruf]{[(2+1)][a-D-Glcp]{}}LINUCSPDB-CARE

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Non-polymers , 4 types, 80 molecules

#3: Chemical ChemComp-CU / COPPER (II) ION


Mass: 63.546 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cu / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical ChemComp-NO2 / NITRITE ION


Mass: 46.005 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: NO2
#5: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: SO4
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 72 / 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: 2.75 Å3/Da / Density % sol: 55.26 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.3 / Details: 0.1 M Tris pH 7.3, 1.8 M Ammonium Sulphate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I24 / Wavelength: 0.855 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Jul 18, 2022
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.855 Å / Relative weight: 1
ReflectionResolution: 2.18→45.26 Å / Num. obs: 21133 / % possible obs: 99.9 % / Redundancy: 5.5 % / Biso Wilson estimate: 43.63 Å2 / CC1/2: 0.993 / Rpim(I) all: 0.085 / Net I/σ(I): 6.3
Reflection shellResolution: 2.18→2.25 Å / Redundancy: 5.6 % / Mean I/σ(I) obs: 1.2 / Num. unique obs: 1822 / CC1/2: 0.32 / Rpim(I) all: 0.844 / % possible all: 100

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Processing

Software
NameVersionClassification
REFMAC5.8.0419refinement
xia2data reduction
Aimlessdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.18→30 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.949 / SU B: 8.635 / SU ML: 0.196 / Cross valid method: THROUGHOUT / ESU R: 0.228 / ESU R Free: 0.183 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.2221 1050 5 %RANDOM
Rwork0.18566 ---
obs0.18757 20064 99.87 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 44.929 Å2
Baniso -1Baniso -2Baniso -3
1--1.03 Å2-0.51 Å2-0 Å2
2---1.03 Å20 Å2
3---3.34 Å2
Refinement stepCycle: 1 / Resolution: 2.18→30 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2559 0 53 72 2684
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0090.0122771
X-RAY DIFFRACTIONr_bond_other_d0.0010.0162592
X-RAY DIFFRACTIONr_angle_refined_deg1.7531.8393781
X-RAY DIFFRACTIONr_angle_other_deg0.5911.7636016
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.9755363
X-RAY DIFFRACTIONr_dihedral_angle_2_deg8.91958
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.03810455
X-RAY DIFFRACTIONr_dihedral_angle_4_deg
X-RAY DIFFRACTIONr_chiral_restr0.0780.2416
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.023210
X-RAY DIFFRACTIONr_gen_planes_other0.0020.02592
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_it3.3474.3331371
X-RAY DIFFRACTIONr_mcbond_other3.3474.3331371
X-RAY DIFFRACTIONr_mcangle_it4.6987.7711722
X-RAY DIFFRACTIONr_mcangle_other4.6977.7731723
X-RAY DIFFRACTIONr_scbond_it4.054.8531400
X-RAY DIFFRACTIONr_scbond_other4.0554.8311378
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other6.1758.6472016
X-RAY DIFFRACTIONr_long_range_B_refined7.86246.582865
X-RAY DIFFRACTIONr_long_range_B_other7.82645.582857
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.18→2.236 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.343 59 -
Rwork0.372 1489 -
obs--100 %

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