SASDWF4

Outer membrane protein MIP from Legionella pneumophila (LpMIP) in complex with inhibitor NJS224

Data type: SASBDB experimental data Status: Published Curve type: Single concentration Last updated: 2025-03-03T15:29:42.496429+01:00

NJS224: https://pubchem.ncbi.nlm.nih.gov/compound/169192439

▼

1. Samples, Components and Experimental Conditions Sample & Experiment

Sample 1 · Outer membrane protein MIP from Legionella pneumophila (LpMIP) in complex with inhibitor NJS224

Concentration— – 7.0 Buffer / pH20 mM Tris, 150 mM NaCl / 7.5
Experimental temperature20.0 Facility / beamlinePETRA III / EMBL P12
Wavelength0.124 nmExposure0.095 s × 24

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)‐2‐{[(2S)‐1‐[(4‐ fluorophenyl)methanesulfonyl]piperidin‐2‐ yl]formamido}‐4‐methyl‐N‐[(pyridin‐3‐ yl)methyl]pentanamide
View sequence
C25H33FN4O4S
other———–—monomerMolecule count 10.505 kDa

Experimental Curves

CurvePoints / columnsq rangeUncertainty qualityNegative-intensity pointsSource file
12651[3]0.0243063–7.37124 1/nmHas uncertainty columnMissing 06sasbdb/entries/f4/sasdwf4/source/SASDWF4.dat
▼

2. Measurements Reported by SASBDB Reported Results

MetricMethodValueUncertaintyUnit
dmaxP(r)9.74—nm
i0Guinier0.232799—arbitrary
i0P(r)0.2334—arbitrary
mwExperimental40.6—kDa
mwGuinier I(0)41.91.3kDa
mwPorod38.0—kDa
porod_volumePorod61.0—nm³
rgGuinier2.930.009nm
rgP(r)2.964—nm

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

▼

3. Source Fits and Models Source Fits & Models

▶

4. Source File Index Source Files

▶

5. Experiment Description and Publication Experiment & Publication

▼

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 time0.095Frames24
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
curvesasbdb/entries/f4/sasdwf4/source/SASDWF4.datdownloaded12140261987fbe685f2c9b04a327a57917a91bf6ceee6ad3a38ceb15c09a2a400bba65DownloadView source fileSource site
full_entry_zipsasbdb/entries/f4/sasdwf4/source/SASDWF4.zipdownloaded467728ab1c46f0d0a7191e8f19e1871d1d7484d843e828729e65f2b3d7ed0536d9691fDownloadView source fileSource site
pddfsasbdb/entries/f4/sasdwf4/source/SASDWF4.outdownloaded8766337a31a2305f31dc36bae918ca1e6dae9f3296f5581a172295bf179521e6f0c7dDownloadView source fileSource site
sascifsasbdb/entries/f4/sasdwf4/source/SASDWF4.sascifnot_available——DownloadView source fileSource site
summarysasbdb/entries/f4/sasdwf4/source/summary.jsondownloaded12924e30e206ed3a2d1ff73321fc8d84b3489ec2d11d459308efa141872dfca2c4055DownloadView source fileSource site
curve:source record
{
  "path": "/data/saxsdb/sasbdb/entries/f4/sasdwf4/source/SASDWF4.dat",
  "role": "curve",
  "sha256": "61987fbe685f2c9b04a327a57917a91bf6ceee6ad3a38ceb15c09a2a400bba65",
  "size": 121402,
  "status": "downloaded",
  "url": "https://www.sasbdb.org/media/intensities_files/SASDWF4.dat"
}
full_entry_zip:source record and ZIP contents (12 items)
{
  "path": "/data/saxsdb/sasbdb/entries/f4/sasdwf4/source/SASDWF4.zip",
  "role": "full_entry_zip",
  "sha256": "ab1c46f0d0a7191e8f19e1871d1d7484d843e828729e65f2b3d7ed0536d9691f",
  "size": 467728,
  "status": "downloaded",
  "url": "https://www.sasbdb.org/media/zip_directories/SASDWF4.zip",
  "zip_member_count": 12,
  "zip_members": [
    {
      "crc32": "0abc3f8c",
      "name": "SASDWF4/experimental_data/SASDWF4.dat",
      "size": 121402
    },
    {
      "crc32": "784f705a",
      "name": "SASDWF4/pddf/SASDWF4.out",
      "size": 87663
    },
    {
      "crc32": "56eeb22d",
      "name": "SASDWF4/SASDWF4_fit1.fit",
      "size": 106677
    },
    {
      "crc32": "be850db3",
      "name": "SASDWF4/SASDWF4_fit1_model1.pdb",
      "size": 251748
    },
    {
      "crc32": "fcf1a21e",
      "name": "SASDWF4/SASDWF4_fit2.fit",
      "size": 106677
    },
    {
      "crc32": "ef19424d",
      "name": "SASDWF4/SASDWF4_fit2_model1.pdb",
      "size": 251748
    },
    {
      "crc32": "47123ae6",
      "name": "SASDWF4/SASDWF4_fit3.fit",
      "size": 106677
    },
    {
      "crc32": "db6ccb2a",
      "name": "SASDWF4/SASDWF4_fit3_model1.pdb",
      "size": 251748
    },
    {
      "crc32": "c5cc5e8f",
      "name": "SASDWF4/SASDWF4_fit4.fit",
      "size": 106677
    },
    {
      "crc32": "1fff21cd",
      "name": "SASDWF4/SASDWF4_fit4_model1.pdb",
      "size": 251748
    },
    {
      "crc32": "29d945d4",
      "name": "SASDWF4/SASDWF4_fit5.fit",
      "size": 106677
    },
    {
      "crc32": "8e6b7387",
      "name": "SASDWF4/SASDWF4_fit5_model1.pdb",
      "size": 251748
    }
  ],
  "zip_validation": "central_directory_readable"
}
pddf:source record
{
  "path": "/data/saxsdb/sasbdb/entries/f4/sasdwf4/source/SASDWF4.out",
  "role": "pddf",
  "sha256": "37a31a2305f31dc36bae918ca1e6dae9f3296f5581a172295bf179521e6f0c7d",
  "size": 87663,
  "status": "downloaded",
  "url": "https://www.sasbdb.org/media/p_of_R_files/SASDWF4.out"
}
sascif:source record
{
  "path": "/data/saxsdb/sasbdb/entries/f4/sasdwf4/source/SASDWF4.sascif",
  "role": "sascif",
  "status": "not_available",
  "url": "https://www.sasbdb.org/media/sascif/sascif_files/SASDWF4.sascif"
}
summary:source record
{
  "path": "/data/saxsdb/sasbdb/entries/f4/sasdwf4/source/summary.json",
  "sha256": "e30e206ed3a2d1ff73321fc8d84b3489ec2d11d459308efa141872dfca2c4055",
  "size": 12924,
  "status": "downloaded",
  "url": "https://www.sasbdb.org/rest-api/entry/summary/SASDWF4/"
}

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
codeSASDWF4
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/SASDWF4.out
intensities_datahttps://www.sasbdb.org/media/intensities_files/SASDWF4.dat
intensities_log_plothttps://www.sasbdb.org/media/intensities_files/scattering_plots/SASDWF4_dat_img.png
intensities_kratky_plothttps://www.sasbdb.org/media/intensities_files/scattering_plots/SASDWF4_kratky_img.png
pddf_plothttps://www.sasbdb.org/media/p_of_R_files/pofr_images/SASDWF4_pofr_img.png
intensities_guinier_plothttps://www.sasbdb.org/media/intensities_files/scattering_plots/SASDWF4_guinier_img.png
sascif_datahttps://www.sasbdb.org/media/sascif/sascif_files/SASDWF4.sascif
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)‐2‐{[(2S)‐1‐[(4‐ fluorophenyl)methanesulfonyl]piperidin‐2‐ yl]formamido}‐4‐methyl‐N‐[(pyridin‐3‐ yl)methyl]pentanamide
experiment.sample.molecule[1].short_nameNJS224
experiment.sample.molecule[1].sequenceC25H33FN4O4S
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].mw0.505
experiment.sample.molecule[1].total_mw0.505
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_descriptionNJS224: https://pubchem.ncbi.nlm.nih.gov/compound/169192439
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 NJS224
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_frames24
experiment.wavelength0.124
experiment.sample_detector_distance3.0
experiment.concentration_minnull
experiment.concentration_max7.0
experiment.sample_volumenull
experiment.flow_ratenull
experiment.s_min0.024
experiment.s_max7.371
experiment.total_exposure_timenull
experiment.seccolumnnull
fits[0].models[0].model_plothttps://www.sasbdb.org/media/pdb_file/images/SASDWF4_fit1_model1_img.png
fits[0].models[0].softwareSREFLEX
fits[0].models[0].pdb_link[]
fits[0].models[0].model_titlenull
fits[0].models[0].type_of_modelatomic
fits[0].models[0].software_version3.2.1
fits[0].models[0].model_datahttps://www.sasbdb.org/media/pdb_file/SASDWF4_fit1_model1.pdb
fits[0].models[0].model_mw44.02
fits[0].models[0].bead_radiusnull
fits[0].models[0].loghttps://www.sasbdb.org/media/log_files/output_sreflex_99BFg8n.log
fits[0].models[0].symmetrynull
fits[0].models[0].commentnull
fits[0].models[0].user1169
fits[0].fit_unit1/A
fits[0].fit_plothttps://www.sasbdb.org/media/fitting_files/scattering_plots/SASDWF4_fit1_fixed_fit_img.png
fits[0].softwareSREFLEX
fits[0].chi_square_value1.29
fits[0].p_value0.0004
fits[0].fit_residual_plotSASDWF4_fit1_fitresiduals_img.png
fits[0].fit_datahttps://www.sasbdb.org/media/fitting_files/SASDWF4_fit1.fit
fits[0].fit_lognull
fits[0].software_versionnull
fits[0].description
fits[1].models[0].model_plothttps://www.sasbdb.org/media/pdb_file/images/SASDWF4_fit2_model1_img.png
fits[1].models[0].softwareSREFLEX
fits[1].models[0].pdb_link[]
fits[1].models[0].model_titlenull
fits[1].models[0].type_of_modelatomic
fits[1].models[0].software_version3.2.1
fits[1].models[0].model_datahttps://www.sasbdb.org/media/pdb_file/SASDWF4_fit2_model1.pdb
fits[1].models[0].model_mw44.02
fits[1].models[0].bead_radiusnull
fits[1].models[0].loghttps://www.sasbdb.org/media/log_files/output_sreflex_7L1S4lX.log
fits[1].models[0].symmetrynull
fits[1].models[0].commentnull
fits[1].models[0].user1169
fits[1].fit_unit1/A
fits[1].fit_plothttps://www.sasbdb.org/media/fitting_files/scattering_plots/SASDWF4_fit2_fixed_fit_img.png
fits[1].softwareSREFLEX
fits[1].chi_square_value1.503
fits[1].p_value0.0
fits[1].fit_residual_plotSASDWF4_fit2_fitresiduals_img.png
fits[1].fit_datahttps://www.sasbdb.org/media/fitting_files/SASDWF4_fit2.fit
fits[1].fit_lognull
fits[1].software_versionnull
fits[1].description
fits[2].models[0].model_plothttps://www.sasbdb.org/media/pdb_file/images/SASDWF4_fit3_model1_img.png
fits[2].models[0].softwareSREFLEX
fits[2].models[0].pdb_link[]
fits[2].models[0].model_titlenull
fits[2].models[0].type_of_modelatomic
fits[2].models[0].software_version3.2.1
fits[2].models[0].model_datahttps://www.sasbdb.org/media/pdb_file/SASDWF4_fit3_model1.pdb
fits[2].models[0].model_mw44.02
fits[2].models[0].bead_radiusnull
fits[2].models[0].loghttps://www.sasbdb.org/media/log_files/output_sreflex_dKlIFzZ.log
fits[2].models[0].symmetrynull
fits[2].models[0].commentnull
fits[2].models[0].user1169
fits[2].fit_unit1/A
fits[2].fit_plothttps://www.sasbdb.org/media/fitting_files/scattering_plots/SASDWF4_fit3_fixed_fit_img.png
fits[2].softwareSREFLEX
fits[2].chi_square_value1.572
fits[2].p_value0.0
fits[2].fit_residual_plotSASDWF4_fit3_fitresiduals_img.png
fits[2].fit_datahttps://www.sasbdb.org/media/fitting_files/SASDWF4_fit3.fit
fits[2].fit_lognull
fits[2].software_versionnull
fits[2].description
fits[3].models[0].model_plothttps://www.sasbdb.org/media/pdb_file/images/SASDWF4_fit4_model1_img.png
fits[3].models[0].softwareSREFLEX
fits[3].models[0].pdb_link[]
fits[3].models[0].model_titlenull
fits[3].models[0].type_of_modelatomic
fits[3].models[0].software_version3.2.1
fits[3].models[0].model_datahttps://www.sasbdb.org/media/pdb_file/SASDWF4_fit4_model1.pdb
fits[3].models[0].model_mw44.02
fits[3].models[0].bead_radiusnull
fits[3].models[0].loghttps://www.sasbdb.org/media/log_files/output_sreflex_FsKifs9.log
fits[3].models[0].symmetrynull
fits[3].models[0].commentnull
fits[3].models[0].user1169
fits[3].fit_unit1/A
fits[3].fit_plothttps://www.sasbdb.org/media/fitting_files/scattering_plots/SASDWF4_fit4_fixed_fit_img.png
fits[3].softwareSREFLEX
fits[3].chi_square_value1.605
fits[3].p_value0.0
fits[3].fit_residual_plotSASDWF4_fit4_fitresiduals_img.png
fits[3].fit_datahttps://www.sasbdb.org/media/fitting_files/SASDWF4_fit4.fit
fits[3].fit_lognull
fits[3].software_versionnull
fits[3].description
fits[4].models[0].model_plothttps://www.sasbdb.org/media/pdb_file/images/SASDWF4_fit5_model1_img.png
fits[4].models[0].softwareSREFLEX
fits[4].models[0].pdb_link[]
fits[4].models[0].model_titlenull
fits[4].models[0].type_of_modelatomic
fits[4].models[0].software_version3.2.1
fits[4].models[0].model_datahttps://www.sasbdb.org/media/pdb_file/SASDWF4_fit5_model1.pdb
fits[4].models[0].model_mw44.02
fits[4].models[0].bead_radiusnull
fits[4].models[0].loghttps://www.sasbdb.org/media/log_files/output_sreflex_2FhY7Wn.log
fits[4].models[0].symmetrynull
fits[4].models[0].commentnull
fits[4].models[0].user1169
fits[4].fit_unit1/A
fits[4].fit_plothttps://www.sasbdb.org/media/fitting_files/scattering_plots/SASDWF4_fit5_fixed_fit_img.png
fits[4].softwareSREFLEX
fits[4].chi_square_value1.629
fits[4].p_value0.0
fits[4].fit_residual_plotSASDWF4_fit5_fitresiduals_img.png
fits[4].fit_datahttps://www.sasbdb.org/media/fitting_files/SASDWF4_fit5.fit
fits[4].fit_lognull
fits[4].software_versionnull
fits[4].description
estimated_volume_methodnull
pddf_softwareATSAS GNOM
pddf_software_version5.0
i0_calibration_standardnull
descriptionNJS224: https://pubchem.ncbi.nlm.nih.gov/compound/169192439
experiment_descriptionSynchrotron SAXS data from solutions of outer membrane protein MIP in complex with inhibitor NJS224 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 7.00 mg/ml was measured at 20°C. 24 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_mw40.6
experimental_mw_errornull
guinier_i0_mw41.9
guinier_i0_mw_error1.3
porod_mw38.0
porod_mw_errornull
pddf_i00.2334
pddf_i0_errornull
guinier_i00.232799
guinier_i0_errornull
pddf_rg2.964
pddf_rg_errornull
guinier_rg2.93
guinier_rg_error0.009
pddf_dmax9.74
pddf_dmax_errornull
porod_volume61.0
porod_volume_errornull
estimated_volumenull
estimated_volume_errornull
guinier_point_first19
guinier_point_last152
pddf_point_firstnull
pddf_point_lastnull
i0_calibration_standard_datanull
intensities_log_log_plotSASDWF4_datloglog_img.png
symmetrynull
last_modified2025-03-03T15:29:42.496429+01:00
bragg_peak[]
manifest.json:34 field values
Field pathRaw value
codeSASDWF4
statussuccess
started_at2026-08-11T14:23:01.582823+00:00
finished_at2026-08-11T14:23:10.378408+00:00
source_last_modified2025-03-03T15:29:42.496429+01:00
files[0].statusdownloaded
files[0].urlhttps://www.sasbdb.org/rest-api/entry/summary/SASDWF4/
files[0].path/data/saxsdb/sasbdb/entries/f4/sasdwf4/source/summary.json
files[0].size12924
files[0].sha256e30e206ed3a2d1ff73321fc8d84b3489ec2d11d459308efa141872dfca2c4055
files[1].statusdownloaded
files[1].urlhttps://www.sasbdb.org/media/intensities_files/SASDWF4.dat
files[1].path/data/saxsdb/sasbdb/entries/f4/sasdwf4/source/SASDWF4.dat
files[1].size121402
files[1].sha25661987fbe685f2c9b04a327a57917a91bf6ceee6ad3a38ceb15c09a2a400bba65
files[1].rolecurve
files[2].statusdownloaded
files[2].urlhttps://www.sasbdb.org/media/p_of_R_files/SASDWF4.out
files[2].path/data/saxsdb/sasbdb/entries/f4/sasdwf4/source/SASDWF4.out
files[2].size87663
files[2].sha25637a31a2305f31dc36bae918ca1e6dae9f3296f5581a172295bf179521e6f0c7d
files[2].rolepddf
files[3].statusnot_available
files[3].urlhttps://www.sasbdb.org/media/sascif/sascif_files/SASDWF4.sascif
files[3].path/data/saxsdb/sasbdb/entries/f4/sasdwf4/source/SASDWF4.sascif
files[3].rolesascif
files[4].statusdownloaded
files[4].urlhttps://www.sasbdb.org/media/zip_directories/SASDWF4.zip
files[4].path/data/saxsdb/sasbdb/entries/f4/sasdwf4/source/SASDWF4.zip
files[4].size467728
files[4].sha256ab1c46f0d0a7191e8f19e1871d1d7484d843e828729e65f2b3d7ed0536d9691f
files[4].rolefull_entry_zip
files[4].zip_member_count12
files[4].zip_validationcentral_directory_readable
View the complete summary.json source
{
  "code": "SASDWF4",
  "status": "Published",
  "type_of_curve": "Single concentration",
  "angular_unit": "1/nm",
  "project": {
    "title": "Structure and Dynamics of Macrophage Infectivity Potentiator Proteins from Pathogenic Bacteria and Protozoans Bound to Fluorinated Pipecolic Acid Inhibitors.",
    "publication": {
      "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",
      "journal": "J Med Chem",
      "doi": "10.1021/acs.jmedchem.5c00134",
      "pmid": "39976355",
      "published_date": "2025 Feb 20"
    },
    "status": "released",
    "submitted_date": "2025-01-08",
    "released_date": "2025-03-03"
  },
  "pddf_data": "https://www.sasbdb.org/media/p_of_R_files/SASDWF4.out",
  "intensities_data": "https://www.sasbdb.org/media/intensities_files/SASDWF4.dat",
  "intensities_log_plot": "https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDWF4_dat_img.png",
  "intensities_kratky_plot": "https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDWF4_kratky_img.png",
  "pddf_plot": "https://www.sasbdb.org/media/p_of_R_files/pofr_images/SASDWF4_pofr_img.png",
  "intensities_guinier_plot": "https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDWF4_guinier_img.png",
  "sascif_data": "https://www.sasbdb.org/media/sascif/sascif_files/SASDWF4.sascif",
  "experiment": {
    "instrument": {
      "detector": {
        "type": null,
        "name": "Pilatus 6M",
        "resolution": null
      },
      "name": "PETRA III",
      "city": "DESY; Hamburg",
      "country": "Germany",
      "beamline_name": "EMBL P12",
      "beam_geometry": null,
      "type_of_source": "X-ray synchrotron",
      "point_source": null,
      "line_collimation": null,
      "sample_path_length": null,
      "line_collimation_slitlength": null,
      "line_collimation_integrationwidth": null,
      "xray_energy": null,
      "beam_profile_ah": null,
      "beam_profile_al": null
    },
    "sample": {
      "molecule": [
        {
          "long_name": "Outer membrane protein MIP",
          "short_name": "LpMIP",
          "sequence": "ATDATSLATDKDKLSYSIGADLGKNFKNQGIDVNPEAMAK\r\nGMQDAMSGAQLALTEQQMKDVLNKFQKDLMAKRTAEFNKKADENKVKGEAFLTENKNKPG\r\nVVVLPSGLQYKVINSGNGVKPGKSDTVTVEYTGRLIDGTVFDSTEKTGKPATFQVSQVIP\r\nGWTEALQLMPAGSTWEIYVPSGLAYGPRSVGGPIGPNETLIFKIHLISVKKSS",
          "organism": "Legionella pneumophila subsp. pneumophila (strain Philadelphia 1 / ATCC 33152 / DSM 7513)",
          "uniprot_code": "Q5ZXE0",
          "uniprot_range_first": 21,
          "uniprot_range_last": 233,
          "oligomerization": "dimer",
          "molecular_type": "protein",
          "uniprot_sequence": "MKMKLVTAAVMGLAMSTAMAATDATSLATDKDKLSYSIGADLGKNFKNQGIDVNPEAMAK\nGMQDAMSGAQLALTEQQMKDVLNKFQKDLMAKRTAEFNKKADENKVKGEAFLTENKNKPG\nVVVLPSGLQYKVINSGNGVKPGKSDTVTVEYTGRLIDGTVFDSTEKTGKPATFQVSQVIP\nGWTEALQLMPAGSTWEIYVPSGLAYGPRSVGGPIGPNETLIFKIHLISVKKSS",
          "mw": 22.842,
          "total_mw": 45.684,
          "number_molecules": 2,
          "complex_state": false,
          "deuteration": null,
          "molecule_source": "biological",
          "molecule_description": ""
        },
        {
          "long_name": "(2S)‐2‐{[(2S)‐1‐[(4‐ fluorophenyl)methanesulfonyl]piperidin‐2‐ yl]formamido}‐4‐methyl‐N‐[(pyridin‐3‐ yl)methyl]pentanamide",
          "short_name": "NJS224",
          "sequence": "C25H33FN4O4S",
          "organism": null,
          "uniprot_code": null,
          "uniprot_range_first": null,
          "uniprot_range_last": null,
          "oligomerization": "monomer",
          "molecular_type": "other",
          "uniprot_sequence": "",
          "mw": 0.505,
          "total_mw": 0.505,
          "number_molecules": 1,
          "complex_state": false,
          "deuteration": null,
          "molecule_source": "biological",
          "molecule_description": "NJS224: https://pubchem.ncbi.nlm.nih.gov/compound/169192439"
        }
      ],
      "buffer": {
        "name": "20 mM Tris, 150 mM NaCl",
        "concentration_unit": null,
        "comment": null,
        "additive": null,
        "concentration": null,
        "pka": null,
        "ph": 7.5,
        "deuteration": null
      },
      "purity_method": null,
      "name": "Outer membrane protein MIP from Legionella pneumophila (LpMIP) in complex with inhibitor NJS224",
      "ext_coefficient": null,
      "contrast": null,
      "specific_vol": null,
      "dry_vol": null,
      "absorbption": null,
      "deuteration": null,
      "mixture": null
    },
    "contributor": [
      {
        "affiliation": [
          {
            "short_name": null,
            "address": null,
            "full_name": "Friedrich-Schiller-University Jena",
            "webpage": null
          }
        ],
        "contributor_name": "Jean-Martin",
        "contributor_surname": "Harder",
        "orcid": "https://orcid.org/0000-0002-2322-5371"
      }
    ],
    "concentration_method": null,
    "concentration_unit": null,
    "date": "2021-11-22",
    "storage_temperature": 20.0,
    "cell_temperature": 20.0,
    "exposure_time": 0.095,
    "number_of_frames": 24,
    "wavelength": 0.124,
    "sample_detector_distance": 3.0,
    "concentration_min": null,
    "concentration_max": 7.0,
    "sample_volume": null,
    "flow_rate": null,
    "s_min": 0.024,
    "s_max": 7.371,
    "total_exposure_time": null,
    "seccolumn": null
  },
  "fits": [
    {
      "models": [
        {
          "model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDWF4_fit1_model1_img.png",
          "software": "SREFLEX",
          "pdb_link": [],
          "model_title": null,
          "type_of_model": "atomic",
          "software_version": "3.2.1",
          "model_data": "https://www.sasbdb.org/media/pdb_file/SASDWF4_fit1_model1.pdb",
          "model_mw": 44.02,
          "bead_radius": null,
          "log": "https://www.sasbdb.org/media/log_files/output_sreflex_99BFg8n.log",
          "symmetry": null,
          "comment": null,
          "user": 1169
        }
      ],
      "fit_unit": "1/A",
      "fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/SASDWF4_fit1_fixed_fit_img.png",
      "software": "SREFLEX",
      "chi_square_value": 1.29,
      "p_value": 0.0004,
      "fit_residual_plot": "SASDWF4_fit1_fitresiduals_img.png",
      "fit_data": "https://www.sasbdb.org/media/fitting_files/SASDWF4_fit1.fit",
      "fit_log": null,
      "software_version": null,
      "description": ""
    },
    {
      "models": [
        {
          "model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDWF4_fit2_model1_img.png",
          "software": "SREFLEX",
          "pdb_link": [],
          "model_title": null,
          "type_of_model": "atomic",
          "software_version": "3.2.1",
          "model_data": "https://www.sasbdb.org/media/pdb_file/SASDWF4_fit2_model1.pdb",
          "model_mw": 44.02,
          "bead_radius": null,
          "log": "https://www.sasbdb.org/media/log_files/output_sreflex_7L1S4lX.log",
          "symmetry": null,
          "comment": null,
          "user": 1169
        }
      ],
      "fit_unit": "1/A",
      "fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/SASDWF4_fit2_fixed_fit_img.png",
      "software": "SREFLEX",
      "chi_square_value": 1.503,
      "p_value": 0.0,
      "fit_residual_plot": "SASDWF4_fit2_fitresiduals_img.png",
      "fit_data": "https://www.sasbdb.org/media/fitting_files/SASDWF4_fit2.fit",
      "fit_log": null,
      "software_version": null,
      "description": ""
    },
    {
      "models": [
        {
          "model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDWF4_fit3_model1_img.png",
          "software": "SREFLEX",
          "pdb_link": [],
          "model_title": null,
          "type_of_model": "atomic",
          "software_version": "3.2.1",
          "model_data": "https://www.sasbdb.org/media/pdb_file/SASDWF4_fit3_model1.pdb",
          "model_mw": 44.02,
          "bead_radius": null,
          "log": "https://www.sasbdb.org/media/log_files/output_sreflex_dKlIFzZ.log",
          "symmetry": null,
          "comment": null,
          "user": 1169
        }
      ],
      "fit_unit": "1/A",
      "fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/SASDWF4_fit3_fixed_fit_img.png",
      "software": "SREFLEX",
      "chi_square_value": 1.572,
      "p_value": 0.0,
      "fit_residual_plot": "SASDWF4_fit3_fitresiduals_img.png",
      "fit_data": "https://www.sasbdb.org/media/fitting_files/SASDWF4_fit3.fit",
      "fit_log": null,
      "software_version": null,
      "description": ""
    },
    {
      "models": [
        {
          "model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDWF4_fit4_model1_img.png",
          "software": "SREFLEX",
          "pdb_link": [],
          "model_title": null,
          "type_of_model": "atomic",
          "software_version": "3.2.1",
          "model_data": "https://www.sasbdb.org/media/pdb_file/SASDWF4_fit4_model1.pdb",
          "model_mw": 44.02,
          "bead_radius": null,
          "log": "https://www.sasbdb.org/media/log_files/output_sreflex_FsKifs9.log",
          "symmetry": null,
          "comment": null,
          "user": 1169
        }
      ],
      "fit_unit": "1/A",
      "fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/SASDWF4_fit4_fixed_fit_img.png",
      "software": "SREFLEX",
      "chi_square_value": 1.605,
      "p_value": 0.0,
      "fit_residual_plot": "SASDWF4_fit4_fitresiduals_img.png",
      "fit_data": "https://www.sasbdb.org/media/fitting_files/SASDWF4_fit4.fit",
      "fit_log": null,
      "software_version": null,
      "description": ""
    },
    {
      "models": [
        {
          "model_plot": "https://www.sasbdb.org/media/pdb_file/images/SASDWF4_fit5_model1_img.png",
          "software": "SREFLEX",
          "pdb_link": [],
          "model_title": null,
          "type_of_model": "atomic",
          "software_version": "3.2.1",
          "model_data": "https://www.sasbdb.org/media/pdb_file/SASDWF4_fit5_model1.pdb",
          "model_mw": 44.02,
          "bead_radius": null,
          "log": "https://www.sasbdb.org/media/log_files/output_sreflex_2FhY7Wn.log",
          "symmetry": null,
          "comment": null,
          "user": 1169
        }
      ],
      "fit_unit": "1/A",
      "fit_plot": "https://www.sasbdb.org/media/fitting_files/scattering_plots/SASDWF4_fit5_fixed_fit_img.png",
      "software": "SREFLEX",
      "chi_square_value": 1.629,
      "p_value": 0.0,
      "fit_residual_plot": "SASDWF4_fit5_fitresiduals_img.png",
      "fit_data": "https://www.sasbdb.org/media/fitting_files/SASDWF4_fit5.fit",
      "fit_log": null,
      "software_version": null,
      "description": ""
    }
  ],
  "estimated_volume_method": null,
  "pddf_software": "ATSAS GNOM",
  "pddf_software_version": "5.0",
  "i0_calibration_standard": null,
  "description": "NJS224: https://pubchem.ncbi.nlm.nih.gov/compound/169192439",
  "experiment_description": "Synchrotron SAXS data from solutions of outer membrane protein MIP in complex with inhibitor NJS224 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 7.00 mg/ml was measured at 20°C. 24 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_unit": "arbitrary",
  "experimental_mw": 40.6,
  "experimental_mw_error": null,
  "guinier_i0_mw": 41.9,
  "guinier_i0_mw_error": 1.3,
  "porod_mw": 38.0,
  "porod_mw_error": null,
  "pddf_i0": 0.2334,
  "pddf_i0_error": null,
  "guinier_i0": 0.232799,
  "guinier_i0_error": null,
  "pddf_rg": 2.964,
  "pddf_rg_error": null,
  "guinier_rg": 2.93,
  "guinier_rg_error": 0.009,
  "pddf_dmax": 9.74,
  "pddf_dmax_error": null,
  "porod_volume": 61.0,
  "porod_volume_error": null,
  "estimated_volume": null,
  "estimated_volume_error": null,
  "guinier_point_first": 19,
  "guinier_point_last": 152,
  "pddf_point_first": null,
  "pddf_point_last": null,
  "i0_calibration_standard_data": null,
  "intensities_log_log_plot": "SASDWF4_datloglog_img.png",
  "symmetry": null,
  "last_modified": "2025-03-03T15:29:42.496429+01:00",
  "bragg_peak": []
}
View the complete manifest.json source
{
  "code": "SASDWF4",
  "status": "success",
  "started_at": "2026-08-11T14:23:01.582823+00:00",
  "finished_at": "2026-08-11T14:23:10.378408+00:00",
  "source_last_modified": "2025-03-03T15:29:42.496429+01:00",
  "files": [
    {
      "status": "downloaded",
      "url": "https://www.sasbdb.org/rest-api/entry/summary/SASDWF4/",
      "path": "/data/saxsdb/sasbdb/entries/f4/sasdwf4/source/summary.json",
      "size": 12924,
      "sha256": "e30e206ed3a2d1ff73321fc8d84b3489ec2d11d459308efa141872dfca2c4055"
    },
    {
      "status": "downloaded",
      "url": "https://www.sasbdb.org/media/intensities_files/SASDWF4.dat",
      "path": "/data/saxsdb/sasbdb/entries/f4/sasdwf4/source/SASDWF4.dat",
      "size": 121402,
      "sha256": "61987fbe685f2c9b04a327a57917a91bf6ceee6ad3a38ceb15c09a2a400bba65",
      "role": "curve"
    },
    {
      "status": "downloaded",
      "url": "https://www.sasbdb.org/media/p_of_R_files/SASDWF4.out",
      "path": "/data/saxsdb/sasbdb/entries/f4/sasdwf4/source/SASDWF4.out",
      "size": 87663,
      "sha256": "37a31a2305f31dc36bae918ca1e6dae9f3296f5581a172295bf179521e6f0c7d",
      "role": "pddf"
    },
    {
      "status": "not_available",
      "url": "https://www.sasbdb.org/media/sascif/sascif_files/SASDWF4.sascif",
      "path": "/data/saxsdb/sasbdb/entries/f4/sasdwf4/source/SASDWF4.sascif",
      "role": "sascif"
    },
    {
      "status": "downloaded",
      "url": "https://www.sasbdb.org/media/zip_directories/SASDWF4.zip",
      "path": "/data/saxsdb/sasbdb/entries/f4/sasdwf4/source/SASDWF4.zip",
      "size": 467728,
      "sha256": "ab1c46f0d0a7191e8f19e1871d1d7484d843e828729e65f2b3d7ed0536d9691f",
      "role": "full_entry_zip",
      "zip_member_count": 12,
      "zip_validation": "central_directory_readable"
    }
  ]
}