SEQUENCE THIS IS PART OF AN OPTIMIZED BETA-HAIRPIN SCAFFOLD, (SEE RUSSELL, BLANDL, SKELTON, & ...SEQUENCE THIS IS PART OF AN OPTIMIZED BETA-HAIRPIN SCAFFOLD, (SEE RUSSELL, BLANDL, SKELTON, & COCHRAN, "STABILITY OF CYCLIC BETA-HAIRPINS: ASYMMETRIC CONTRIBUTIONS FROM SIDE CHAINS OF A HYDROGEN-BONDED CROSS-STRAND RESIDUE PAIR", J. AMER. CHEM. SOC., IN PRESS.)
BLySReceptor3 / Tumor necrosis factor receptor superfamily member 13C / B cell-activating factor receptor / BAFF ...Tumor necrosis factor receptor superfamily member 13C / B cell-activating factor receptor / BAFF receptor / BAFF-R / BLys receptor 3
Mass: 1593.918 Da / Num. of mol.: 1 / Fragment: BR3 loop (residues 26-31) / Source method: obtained synthetically Details: The Peptide was synthesized chemically with acetylated N-terminus and amidated C-terminus References: UniProt: Q96RJ3
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Experimental details
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Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
2D NOESY
1
2
1
2D TOCSY
1
3
1
DQF-COSY
1
4
2
2D NOESY
1
5
2
COSY-35
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Sample preparation
Details
Solution-ID
Contents
Solvent system
1
2.9mMbhpBR3peptide
92% H2O, 8% D2O, 0.1mMDSS, pH4.5
2
2.9mMbhpBR3peptide
100% D2O, 0.1mMDSS, pH4.5
Sample conditions
Ionic strength: no added salt / pH: 4.5 / Pressure: ambient / Temperature: 293 K
Crystal grow
*PLUS
Method: other / Details: NMR
-
NMR measurement
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M
Radiation wavelength
Relative weight: 1
NMR spectrometer
Type: Bruker DRX / Manufacturer: Bruker / Model: DRX / Field strength: 600 MHz
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Processing
NMR software
Name
Version
Developer
Classification
XwinNMR
1.37.4.2
Bruker
collection
Felix
98
Accelrys
dataanalysis
DGII
98
Accelrys
structuresolution
Discover
98
Accelrys
refinement
Refinement
Method: hybrid distance geometry, simulated annealing, restrained molecular dynamics. Software ordinal: 1 Details: Complete 1H resonance assignments were obtained using standard 2D homonuclear NMR methods. Distance restraints were derived from analysis of a 2D NOESY spectrum (250ms mixing time); HN-Ha ...Details: Complete 1H resonance assignments were obtained using standard 2D homonuclear NMR methods. Distance restraints were derived from analysis of a 2D NOESY spectrum (250ms mixing time); HN-Ha coupling constants were obtained from analysis of a DQF-COSY spectrum acquired in water; and HaHb values were obtained from analysis of a COSY-35 spectrum acquired in D2O. Structures were calculated from a total of 119 NOE-derived (including 46 long-range) distance restraints and 16 dihedral angle restraints. Structures satisfy the experimental data very well with no distance or dihedral angle violations greater than 0.1 angstrom or 1 degree, respectively.
NMR representative
Selection criteria: closest to the average
NMR ensemble
Conformer selection criteria: structures with the least restraint violations Conformers calculated total number: 80 / Conformers submitted total number: 20
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