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- PDB-7w81: Crystal structure of the heme-bound form of the linker-NEAT3 regi... -

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Basic information

Entry
Database: PDB / ID: 7w81
TitleCrystal structure of the heme-bound form of the linker-NEAT3 region of IsdH from Staphylococcus aureus
ComponentsIron-regulated surface determinant protein H
KeywordsMETAL TRANSPORT / Iron acquisition / Antimicrobial / Hemoglobin / Isd system / Staphylococcus aureus / Heme
Function / homology
Function and homology information


heme binding / extracellular region
Similarity search - Function
Iron-regulated surface determinant protein H / : / Iron-regulated surface determinant protein H/B, linker domain / NEAT domain / Iron Transport-associated domain / NEAT domain profile. / NEAr Transporter domain / NEAT domain superfamily / : / YSIRK type signal peptide ...Iron-regulated surface determinant protein H / : / Iron-regulated surface determinant protein H/B, linker domain / NEAT domain / Iron Transport-associated domain / NEAT domain profile. / NEAr Transporter domain / NEAT domain superfamily / : / YSIRK type signal peptide / YSIRK Gram-positive signal peptide / Gram-positive cocci surface proteins LPxTG motif profile. / LPXTG cell wall anchor domain
Similarity search - Domain/homology
PROTOPORPHYRIN IX CONTAINING FE / Iron-regulated surface determinant protein H
Similarity search - Component
Biological speciesStaphylococcus aureus (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.8 Å
AuthorsCaaveiro, J.M.M. / Vu, N. / Tsumoto, K.
Funding support Japan, 5items
OrganizationGrant numberCountry
Japan Society for the Promotion of Science (JSPS)19H05766 Japan
Japan Society for the Promotion of Science (JSPS)20H02531 Japan
Japan Agency for Medical Research and Development (AMED)JP21am0101094 Japan
Japan Agency for Medical Research and Development (AMED)JP18fm0208030h Japan
Japan Agency for Medical Research and Development (AMED)JP19fk0108073h Japan
CitationJournal: J.Biol.Chem. / Year: 2022
Title: Structure and role of the linker domain of the iron surface-determinant protein IsdH in heme transportation in Staphylococcus aureus.
Authors: Valenciano-Bellido, S. / Caaveiro, J.M.M. / Morante, K. / Sushko, T. / Nakakido, M. / Nagatoishi, S. / Tsumoto, K.
History
DepositionDec 7, 2021Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Oct 19, 2022Provider: repository / Type: Initial release
Revision 1.1Nov 29, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Iron-regulated surface determinant protein H
B: Iron-regulated surface determinant protein H
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,3034
Polymers42,0702
Non-polymers1,2332
Water6,846380
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2850 Å2
ΔGint-42 kcal/mol
Surface area20070 Å2
MethodPISA
Unit cell
Length a, b, c (Å)49.910, 95.310, 99.440
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B

NCS domain segments:

Component-ID: _ / Ens-ID: 1 / Beg auth comp-ID: ASN / Beg label comp-ID: ASN / End auth comp-ID: ASP / End label comp-ID: ASP / Refine code: _ / Auth seq-ID: 476 - 654 / Label seq-ID: 1 - 179

Dom-IDAuth asym-IDLabel asym-ID
1AA
2BB

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Components

#1: Protein Iron-regulated surface determinant protein H / Haptoglobin receptor A / Staphylococcus aureus surface protein I


Mass: 21034.781 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus (strain Mu50 / ATCC 700699) (bacteria)
Gene: isdH, harA, sasI, SAV1731 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Rosetta2 / References: UniProt: Q931P4
#2: Chemical ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME


Mass: 616.487 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C34H32FeN4O4 / Feature type: SUBJECT OF INVESTIGATION
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 380 / 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: 2.81 Å3/Da / Density % sol: 56.24 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / Details: 200mM potassium chloride, 20% PEG 3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Photon Factory / Beamline: BL-5A / Wavelength: 1 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Apr 17, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.8→40.43 Å / Num. obs: 43510 / % possible obs: 97.6 % / Redundancy: 5.7 % / CC1/2: 0.996 / Rmerge(I) obs: 0.082 / Rpim(I) all: 0.036 / Net I/σ(I): 12.3
Reflection shellResolution: 1.8→1.9 Å / Rmerge(I) obs: 0.454 / Mean I/σ(I) obs: 2.8 / Num. unique obs: 6048 / CC1/2: 0.865 / Rpim(I) all: 0.217 / % possible all: 94.8

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Processing

Software
NameVersionClassification
REFMAC5.8.0258refinement
PDB_EXTRACT3.27data extraction
MOSFLM7.0.9data reduction
SCALA3.3.21data scaling
MOLREP11.2.5phasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3VTM

3vtm


Resolution: 1.8→40.43 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.929 / SU B: 5.403 / SU ML: 0.088 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.121 / ESU R Free: 0.12 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED
RfactorNum. reflection% reflectionSelection details
Rfree0.2261 1772 4.1 %RANDOM
Rwork0.1854 ---
obs0.187 41691 97.07 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso max: 76.06 Å2 / Biso mean: 29.321 Å2 / Biso min: 16.12 Å2
Baniso -1Baniso -2Baniso -3
1-0.36 Å20 Å20 Å2
2---1.52 Å20 Å2
3---1.15 Å2
Refinement stepCycle: final / Resolution: 1.8→40.43 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2958 0 86 381 3425
Biso mean--23.67 33.52 -
Num. residues----361
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0160.0133170
X-RAY DIFFRACTIONr_bond_other_d0.0020.0172919
X-RAY DIFFRACTIONr_angle_refined_deg2.0151.7514329
X-RAY DIFFRACTIONr_angle_other_deg1.4761.6096815
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.475373
X-RAY DIFFRACTIONr_dihedral_angle_2_deg39.85924.94166
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.59215580
X-RAY DIFFRACTIONr_dihedral_angle_4_deg29.3881510
X-RAY DIFFRACTIONr_chiral_restr0.1010.2398
X-RAY DIFFRACTIONr_gen_planes_refined0.0130.023474
X-RAY DIFFRACTIONr_gen_planes_other0.0010.02580
Refine LS restraints NCS

Ens-ID: 1 / Number: 5918 / Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Rms dev position: 0.08 Å / Weight position: 0.05

Dom-IDAuth asym-ID
1A
2B
LS refinement shellResolution: 1.8→1.847 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.293 104 -
Rwork0.247 2886 -
all-2990 -
obs--91.41 %
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
12.14930.17770.45630.9693-0.21092.89840.02270.03710.10340.0056-0.02570.02980.1867-0.13530.0030.0186-0.00350.02470.01630.02720.103310.7895-18.4211-21.4064
22.6251-0.1713-0.16072.8364-0.11321.08010.0436-0.0989-0.193-0.099-0.1015-0.2651-0.04570.10390.05780.0139-0.0170.00320.05480.04120.072426.39762.243-44.1467
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A476 - 700
2X-RAY DIFFRACTION2B476 - 700

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