SASDWG4

Outer membrane protein MIP from Legionella pneumophila (LpMIP) in complex with inhibitor NJS227

Data type: SASBDB experimental data Status: Published Curve type: Single concentration Last updated: 2025-03-03T15:29:42.991874+01:00

NJS227: https://pubchem.ncbi.nlm.nih.gov/compound/169192343

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1. Samples, Components and Experimental Conditions Sample & Experiment

Sample 1 · Outer membrane protein MIP from Legionella pneumophila (LpMIP) in complex with inhibitor NJS227

Concentration— – 5.0 Buffer / pH20 mM Tris, 150 mM NaCl / 7.5
Experimental temperature20.0 Facility / beamlinePETRA III / EMBL P12
Wavelength0.124 nmExposure0.095 s × 2400

Molecular Components

ComponentType / organismUniProt and ConstructOligomeric StateMolecular weight
Outer membrane protein MIP
View sequence
ATDATSLATDKDKLSYSIGADLGKNFKNQGIDVNPEAMAKGMQDAMSGAQLALTEQQMKDVLNKFQKDLMAKRTAEFNKKADENKVKGEAFLTENKNKPGVVVLPSGLQYKVINSGNGVKPGKSDTVTVEYTGRLIDGTVFDSTEKTGKPATFQVSQVIPGWTEALQLMPAGSTWEIYVPSGLAYGPRSVGGPIGPNETLIFKIHLISVKKSS
proteinLegionella pneumophila subsp. pneumophila (strain Philadelphia 1 / ATCC 33152 / DSM 7513)Q5ZXE021–233dimerMolecule count 222.842 kDa
(2S)‐3‐(4‐fluorophenyl)‐2‐{[(2S)‐1‐[(4‐ fluorophenyl)methanesulfonyl]piperidin‐2‐ yl]formamido}‐N‐[(pyridin‐3‐yl)methyl]propanamide
View sequence
C28H30F2N4O4S
other———–—monomerMolecule count 10.557 kDa

Experimental Curves

CurvePoints / columnsq rangeUncertainty qualityNegative-intensity pointsSource file
12651[3]0.0243063–7.37124 1/nmHas uncertainty columnMissing 07sasbdb/entries/g4/sasdwg4/source/SASDWG4.dat
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2. Measurements Reported by SASBDB Reported Results

MetricMethodValueUncertaintyUnit
dmaxP(r)10.01—nm
i0Guinier0.17170.0003arbitrary
i0P(r)0.17240.0002arbitrary
mwExperimental42.0—kDa
mwGuinier I(0)37.02.8kDa
mwPorod40.8—kDa
porod_volumePorod65.4—nm³
rgGuinier2.9530.096nm
rgP(r)3.0020.006nm

These values are reported by SASBDB; SAXSdb did not recalculate them from the experimental curve.

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3. Source Fits and Models Source Fits & Models

Fit 1 · SREFLEX 3.2.1

χ²: 1.146CorMap p: 0.5776Unit: 1/A
ModelName / TypeSoftwareSymmetryModel MWPDB DeclarationSource file
1—atomicSREFLEX 3.2.1—44.02—Model Image

Fit 2 · SREFLEX

χ²: 1.157CorMap p: 0.3493Unit: 1/A
ModelName / TypeSoftwareSymmetryModel MWPDB DeclarationSource file
1—atomicSREFLEX 3.2.1—44.02—Model Image

Fit 3 · SREFLEX

χ²: 1.169CorMap p: 0.5776Unit: 1/A
ModelName / TypeSoftwareSymmetryModel MWPDB DeclarationSource file
1—atomicSREFLEX 3.2.1—44.02—Model Image

Fit 4 · SREFLEX

χ²: 1.191CorMap p: 0.0264Unit: 1/A
ModelName / TypeSoftwareSymmetryModel MWPDB DeclarationSource file
1—atomicSREFLEX 3.2.1—44.02—Model Image

Fit 5 · SREFLEX

χ²: 1.208CorMap p: 0.3493Unit: 1/A
ModelName / TypeSoftwareSymmetryModel MWPDB DeclarationSource file
1—atomicSREFLEX 3.2.1—44.02—Model Image
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4. Source File Index Source Files

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5. Experiment Description and Publication Experiment & Publication

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6. Complete Source Record Complete Source Record

The following content comes directly from the SASBDB entry. Missing values are shown as “—”; SAXSdb does not infer undeclared units.

Open the original SASBDB entry

Buffer and Sample Properties

Buffer name20 mM Tris, 150 mM NaClBuffer concentration—
pH7.5Additives—
Buffer description—
Purity measurement method—Extinction coefficient—
Absorbance—Scattering contrast—
Specific volume / dry volume— / —Mixture / deuteration— / —

Acquisition Conditions and Instrument

Measurement date2021-11-22Storage / measurement temperature20.0 / 20.0
Exposure time0.095Frames2400
Wavelength0.124Sample-to-detector distance3.0
SourceX-ray synchrotronDetectorPilatus 6M
Facility / beamlinePETRA III / EMBL P12 · DESY; Hamburg, Germany
q range0.024 – 7.371Sample volume / flow rate— / —

Original SASBDB Plots

Experimental I(q)
Experimental I(q)
Experimental I(q), log-log
Experimental I(q), log-log
Guinier plot
Guinier plot
Kratky plot
Kratky plot
P(r) plot
P(r) plot

Downloadable Files

CategoryFileStatusSizeChecksumDownload and View
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summarysasbdb/entries/g4/sasdwg4/source/summary.jsondownloaded12644f223b5ce91646817293c3232edf97c495ddfd480ea888eb45021d908cffd491fDownloadView source fileSource site
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All source fields (unfiltered)

Every source field is expanded here, including empty values, list members and fields already shown above.

summary.json:265 field values
Field pathRaw value
codeSASDWG4
statusPublished
type_of_curveSingle concentration
angular_unit1/nm
project.titleStructure and Dynamics of Macrophage Infectivity Potentiator Proteins from Pathogenic Bacteria and Protozoans Bound to Fluorinated Pipecolic Acid Inhibitors.
project.publication.titleStructure and Dynamics of Macrophage Infectivity Potentiator Proteins from Pathogenic Bacteria and Protozoans Bound to Fluorinated Pipecolic Acid Inhibitors.
project.publication.author_listPérez Carrillo VH, Whittaker JJ, Wiedemann C, Harder JM, Lohr T, Jamithireddy AK, Dajka M, Goretzki B, Joseph B, Guskov A, Harmer NJ, Holzgrabe U, Hellmich UA
project.publication.journalJ Med Chem
project.publication.doi10.1021/acs.jmedchem.5c00134
project.publication.pmid39976355
project.publication.published_date2025 Feb 20
project.statusreleased
project.submitted_date2025-01-08
project.released_date2025-03-03
pddf_datahttps://www.sasbdb.org/media/p_of_R_files/SASDWG4.out
intensities_datahttps://www.sasbdb.org/media/intensities_files/SASDWG4.dat
intensities_log_plothttps://www.sasbdb.org/media/intensities_files/scattering_plots/SASDWG4_dat_img.png
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experiment.instrument.detector.typenull
experiment.instrument.detector.namePilatus 6M
experiment.instrument.detector.resolutionnull
experiment.instrument.namePETRA III
experiment.instrument.cityDESY; Hamburg
experiment.instrument.countryGermany
experiment.instrument.beamline_nameEMBL P12
experiment.instrument.beam_geometrynull
experiment.instrument.type_of_sourceX-ray synchrotron
experiment.instrument.point_sourcenull
experiment.instrument.line_collimationnull
experiment.instrument.sample_path_lengthnull
experiment.instrument.line_collimation_slitlengthnull
experiment.instrument.line_collimation_integrationwidthnull
experiment.instrument.xray_energynull
experiment.instrument.beam_profile_ahnull
experiment.instrument.beam_profile_alnull
experiment.sample.molecule[0].long_nameOuter membrane protein MIP
experiment.sample.molecule[0].short_nameLpMIP
experiment.sample.molecule[0].sequenceATDATSLATDKDKLSYSIGADLGKNFKNQGIDVNPEAMAK GMQDAMSGAQLALTEQQMKDVLNKFQKDLMAKRTAEFNKKADENKVKGEAFLTENKNKPG VVVLPSGLQYKVINSGNGVKPGKSDTVTVEYTGRLIDGTVFDSTEKTGKPATFQVSQVIP GWTEALQLMPAGSTWEIYVPSGLAYGPRSVGGPIGPNETLIFKIHLISVKKSS
experiment.sample.molecule[0].organismLegionella pneumophila subsp. pneumophila (strain Philadelphia 1 / ATCC 33152 / DSM 7513)
experiment.sample.molecule[0].uniprot_codeQ5ZXE0
experiment.sample.molecule[0].uniprot_range_first21
experiment.sample.molecule[0].uniprot_range_last233
experiment.sample.molecule[0].oligomerizationdimer
experiment.sample.molecule[0].molecular_typeprotein
experiment.sample.molecule[0].uniprot_sequenceMKMKLVTAAVMGLAMSTAMAATDATSLATDKDKLSYSIGADLGKNFKNQGIDVNPEAMAK GMQDAMSGAQLALTEQQMKDVLNKFQKDLMAKRTAEFNKKADENKVKGEAFLTENKNKPG VVVLPSGLQYKVINSGNGVKPGKSDTVTVEYTGRLIDGTVFDSTEKTGKPATFQVSQVIP GWTEALQLMPAGSTWEIYVPSGLAYGPRSVGGPIGPNETLIFKIHLISVKKSS
experiment.sample.molecule[0].mw22.842
experiment.sample.molecule[0].total_mw45.684
experiment.sample.molecule[0].number_molecules2
experiment.sample.molecule[0].complex_stateFalse
experiment.sample.molecule[0].deuterationnull
experiment.sample.molecule[0].molecule_sourcebiological
experiment.sample.molecule[0].molecule_description
experiment.sample.molecule[1].long_name(2S)‐3‐(4‐fluorophenyl)‐2‐{[(2S)‐1‐[(4‐ fluorophenyl)methanesulfonyl]piperidin‐2‐ yl]formamido}‐N‐[(pyridin‐3‐yl)methyl]propanamide
experiment.sample.molecule[1].short_nameNJS227
experiment.sample.molecule[1].sequenceC28H30F2N4O4S
experiment.sample.molecule[1].organismnull
experiment.sample.molecule[1].uniprot_codenull
experiment.sample.molecule[1].uniprot_range_firstnull
experiment.sample.molecule[1].uniprot_range_lastnull
experiment.sample.molecule[1].oligomerizationmonomer
experiment.sample.molecule[1].molecular_typeother
experiment.sample.molecule[1].uniprot_sequence
experiment.sample.molecule[1].mw0.557
experiment.sample.molecule[1].total_mw0.557
experiment.sample.molecule[1].number_molecules1
experiment.sample.molecule[1].complex_stateFalse
experiment.sample.molecule[1].deuterationnull
experiment.sample.molecule[1].molecule_sourcebiological
experiment.sample.molecule[1].molecule_descriptionNJS227: https://pubchem.ncbi.nlm.nih.gov/compound/169192343
experiment.sample.buffer.name20 mM Tris, 150 mM NaCl
experiment.sample.buffer.concentration_unitnull
experiment.sample.buffer.commentnull
experiment.sample.buffer.additivenull
experiment.sample.buffer.concentrationnull
experiment.sample.buffer.pkanull
experiment.sample.buffer.ph7.5
experiment.sample.buffer.deuterationnull
experiment.sample.purity_methodnull
experiment.sample.nameOuter membrane protein MIP from Legionella pneumophila (LpMIP) in complex with inhibitor NJS227
experiment.sample.ext_coefficientnull
experiment.sample.contrastnull
experiment.sample.specific_volnull
experiment.sample.dry_volnull
experiment.sample.absorbptionnull
experiment.sample.deuterationnull
experiment.sample.mixturenull
experiment.contributor[0].affiliation[0].short_namenull
experiment.contributor[0].affiliation[0].addressnull
experiment.contributor[0].affiliation[0].full_nameFriedrich-Schiller-University Jena
experiment.contributor[0].affiliation[0].webpagenull
experiment.contributor[0].contributor_nameJean-Martin
experiment.contributor[0].contributor_surnameHarder
experiment.contributor[0].orcidhttps://orcid.org/0000-0002-2322-5371
experiment.concentration_methodnull
experiment.concentration_unitnull
experiment.date2021-11-22
experiment.storage_temperature20.0
experiment.cell_temperature20.0
experiment.exposure_time0.095
experiment.number_of_frames2400
experiment.wavelength0.124
experiment.sample_detector_distance3.0
experiment.concentration_minnull
experiment.concentration_max5.0
experiment.sample_volumenull
experiment.flow_ratenull
experiment.s_min0.024
experiment.s_max7.371
experiment.total_exposure_timenull
experiment.seccolumnnull
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estimated_volume_methodnull
pddf_softwareATSAS GNOM
pddf_software_version5.0
i0_calibration_standardnull
descriptionNJS227: https://pubchem.ncbi.nlm.nih.gov/compound/169192343
experiment_descriptionSynchrotron SAXS data from solutions of outer membrane protein MIP in complex with inhibitor NJS227 in 20 mM Tris, 150 mM NaCl, pH 7.5 were collected on the EMBL P12 beam line at PETRA III (DESY; Hamburg, Germany) using a Pilatus 6M detector at a sample-detector distance of 3 m and at a wavelength of λ = 0.124 nm (I(s) vs s, where s = 4πsinθ/λ, and 2θ is the scattering angle). One solute concentration of 5.00 mg/ml was measured at 20°C. 11 successive 0.095 second frames were collected. The data were normalized to the intensity of the transmitted beam and radially averaged; the scattering of the solvent-blank was subtracted.
tags[]
intensity_unitarbitrary
experimental_mw42.0
experimental_mw_errornull
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manifest.json:34 field values
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View the complete summary.json source
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    "title": "Structure and Dynamics of Macrophage Infectivity Potentiator Proteins from Pathogenic Bacteria and Protozoans Bound to Fluorinated Pipecolic Acid Inhibitors.",
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      "title": "Structure and Dynamics of Macrophage Infectivity Potentiator Proteins from Pathogenic Bacteria and Protozoans Bound to Fluorinated Pipecolic Acid Inhibitors.",
      "author_list": "Pérez Carrillo VH, Whittaker JJ, Wiedemann C, Harder JM, Lohr T, Jamithireddy AK, Dajka M, Goretzki B, Joseph B, Guskov A, Harmer NJ, Holzgrabe U, Hellmich UA",
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