1OSX

Solution Structure of the Extracellular Domain of BLyS Receptor 3 (BR3)


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
13D_15N-separated_NOESY1.5 mM BR3 U-15N,25 mM Na2PO4, 50 mM NaCl, 0.1 mM NaN3, 0.1 mM DSS-d1092%H2O/8%D2O50 mM NaCl, 25 mM Na2PO45.0ambient293
23D_13C-separated_NOESY1.5 mM BR3 U-15N,13C,25 mM Na2PO4, 50 mM NaCl, 0.1 mM NaN3, 0.1 mM DSS-d1092%H2O/8%D2O50 mM NaCl, 25 mM Na2PO45.0ambient293
3HNHA1.5 mM BR3 U-15N,25 mM Na2PO4, 50 mM NaCl, 0.1 mM NaN3, 0.1 mM DSS-d1092%H2O/8%D2O50 mM NaCl, 25 mM Na2PO45.0ambient293
4HNHB1.5 mM BR3 U-15N,25 mM Na2PO4, 50 mM NaCl, 0.1 mM NaN3, 0.1 mM DSS-d1092%H2O/8%D2O50 mM NaCl, 25 mM Na2PO45.0ambient293
53D HCCH-COSY1.5 mM BR3 U-15N,13C,25 mM Na2PO4, 50 mM NaCl, 0.1 mM NaN3, 0.1 mM DSS-d10100% D2O50 mM NaCl, 25 mM Na2PO45.0ambient293
63D HCCH-TOCSY1.5 mM BR3 U-15N,13C,25 mM Na2PO4, 50 mM NaCl, 0.1 mM NaN3, 0.1 mM DSS-d10100% D2O50 mM NaCl, 25 mM Na2PO45.0ambient293
73D HNCO1.5 mM BR3 U-15N,13C,25 mM Na2PO4, 50 mM NaCl, 0.1 mM NaN3, 0.1 mM DSS-d1092%H2O/8%D2O50 mM NaCl, 25 mM Na2PO45.0ambient293
83D HNCA1.5 mM BR3 U-15N,13C,25 mM Na2PO4, 50 mM NaCl, 0.1 mM NaN3, 0.1 mM DSS-d1092%H2O/8%D2O50 mM NaCl, 25 mM Na2PO45.0ambient293
93D CBCA(CO)NH1.5 mM BR3 U-15N,13C,25 mM Na2PO4, 50 mM NaCl, 0.1 mM NaN3, 0.1 mM DSS-d1092%H2O/8%D2O50 mM NaCl, 25 mM Na2PO45.0ambient293
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerDRX600
2BrukerDRX800
NMR Refinement
MethodDetailsSoftware
torsion angle dynamics simulated annealingOnly 19 residues, including Cys19 through Leu37 are ordered in solution, while the rest of the extracellular domain is highly flexible (based on 1H-15N heteronuclear NOE analysis). Furthermore, the BAFF-binding domain of BR3 was found to reside within a fragment consisting of Thr17-Arg42 denoted miniBR3. Thus, the structure of BR3 was calculated only for these 26 residues, based on a total of 315 distance and 46 dihedral angle restraints derived from analysis of NMR data colleected on the entire BR3 ECD.XwinNMR
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest restraint violation energy
Conformers Calculated Total Number128
Conformers Submitted Total Number20
Representative Model1 (lowest restraint violation energy)
Additional NMR Experimental Information
DetailsThe structure was determined using triple-resonance NMR spectroscopy.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionXwinNMR3.6Bruker
2data analysisFelix98Accelrys
3structure solutionX-PLOR98Accelrys
4refinementX-PLOR98Brunger