SASDE84

Tryparedoxin W70A, in the presence of inhibitor CFT (2-(chloromethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one)

Data type: SASBDB experimental data Status: Published Curve type: Single concentration Last updated: 2019-12-06T13:07:15.624532+01:00

SEC column type: GE Healthcare S75 3.2/300; Sample Injection Concentration = 10 mg/mL; Column flow-rate = 0.1 mL/min.

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1. Samples, Components and Experimental Conditions Sample & Experiment

Sample 1 · Tryparedoxin W70A, in the presence of inhibitor CFT (2-(chloromethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one)

Concentration— – — Buffer / pH10 mM HEPES pH 7.5, 50 mM NaCl / 7.5
Experimental temperature20.0 Facility / beamlineESRF / BM29
Wavelength0.099 nmExposure1.0 s × —

Molecular Components

ComponentType / organismUniProt and ConstructOligomeric StateMolecular weight
Tryparedoxin W70A
View sequence
GSGLAKYLPGATNLLSKSGEVSLGSLVGKTVFLYFSASWCPPCRGFTPVLAEFYEKHHVAKNFEVVLISADENESDFHDYYGKMPWLALPFDQRSTVSELGKTFGVESIPTLITINADTGAIIGTQARTRVIEDPDGANFPWPN
proteinTrypanosoma brucei bruceiO77404—–—unknownMolecule count —15.702 kDa

Experimental Curves

CurvePoints / columnsq rangeUncertainty qualityNegative-intensity pointsSource file
11043[3]0.03725576–4.927891 1/nmHas uncertainty columnMissing 014sasbdb/entries/84/sasde84/source/SASDE84.dat
▼

2. Measurements Reported by SASBDB Reported Results

MetricMethodValueUncertaintyUnit
dmaxP(r)7.18—nm
i0Guinier13.860.02—
i0P(r)13.95——
mwExperimental25.0—kDa
mwPorod25.0—kDa
porod_volumePorod42.0—nm³
rgGuinier2.030.03nm
rgP(r)2.083—nm

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

▼

3. Source Fits and Models Source Fits & Models

Fit 1 · OLIGOMER

χ²: 1.09CorMap p: 0.387858Unit: 1/A

Fit to mixture of crystallographic monomer and dimer: 46% monomer

ModelName / TypeSoftwareSymmetryModel MWPDB DeclarationSource file
1—atomicPDB (Protein Data Bank) —31.776GXYModel Image
2—atomicOther —15.88—Model Image
▶

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 name10 mM HEPES pH 7.5, 50 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 date2018-05-31Storage / measurement temperature20.0 / 20.0
Exposure time1.0Frames—
Wavelength0.099Sample-to-detector distance2.869
SourceX-ray synchrotronDetectorPilatus 1M
Facility / beamlineESRF / BM29 · Grenoble, France
q range0.037 – 4.928Sample 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

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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:172 field values
Field pathRaw value
codeSASDE84
statusPublished
type_of_curveSingle concentration
angular_unit1/nm
project.titleInhibitor-induced dimerization of an essential oxidoreductase from African Trypanosomes.
project.publication.titleInhibitor-induced dimerization of an essential oxidoreductase from African Trypanosomes.
project.publication.author_listWagner A, Le TA, Brennich M, Klein P, Bader N, Diehl E, Paszek D, Weickhmann AK, Dirdjaja N, Krauth-Siegel RL, Engels B, Opatz T, Schindelin H, Hellmich UA
project.publication.journalAngew Chem Int Ed Engl
project.publication.doi10.1002/anie.201810470
project.publication.pmid30605929
project.publication.published_date2019 Jan 3
project.statusreleased
project.submitted_date2018-09-06
project.released_date2019-01-08
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experiment.instrument.cityGrenoble
experiment.instrument.countryFrance
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experiment.instrument.beam_geometry
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experiment.contributor[0].affiliation[0].addressGrenoble, France
experiment.contributor[0].affiliation[0].full_nameEuropean Molecular Biology Laboratory (EMBL) - Grenoble Outstation
experiment.contributor[0].affiliation[0].webpagehttps://www.embl.fr/
experiment.contributor[0].contributor_nameMartha
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i0_calibration_standardnull
descriptionSEC column type: GE Healthcare S75 3.2/300; Sample Injection Concentration = 10 mg/mL; Column flow-rate = 0.1 mL/min.
experiment_descriptionSynchrotron SAXS data from solutions of Tryparedoxin W70A, in the presence of CFT in 10 mM HEPES pH 7.5, 50 mM NaCl, pH 7.5 were collected on the BM29 beam line at the ESRF (Grenoble, France) using a Dectris Pilatus 1M detector at a sample-detector distance of 2.9 m and at a wavelength of λ = 0.099 nm (l(s) vs s, where s = 4πsinθ/λ, and 2θ is the scattering angle). The data were collected using in-line size exclusion chromatography (SEC)-SAXS at 20°C.
tags[]
intensity_unitnull
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guinier_point_last129
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symmetrynull
last_modified2019-12-06T13:07:15.624532+01:00
bragg_peak[]
manifest.json:36 field values
Field pathRaw value
codeSASDE84
statussuccess
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View the complete summary.json source
{
  "code": "SASDE84",
  "status": "Published",
  "type_of_curve": "Single concentration",
  "angular_unit": "1/nm",
  "project": {
    "title": "Inhibitor-induced dimerization of an essential oxidoreductase from African Trypanosomes.",
    "publication": {
      "title": "Inhibitor-induced dimerization of an essential oxidoreductase from African Trypanosomes.",
      "author_list": "Wagner A, Le TA, Brennich M, Klein P, Bader N, Diehl E, Paszek D, Weickhmann AK, Dirdjaja N, Krauth-Siegel RL, Engels B, Opatz T, Schindelin H, Hellmich UA",
      "journal": "Angew Chem Int Ed Engl",
      "doi": "10.1002/anie.201810470",
      "pmid": "30605929",
      "published_date": "2019 Jan 3"
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      "name": "Tryparedoxin W70A, in the presence of inhibitor CFT (2-(chloromethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one)",
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View the complete manifest.json source
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