Group: Data collection / Category: chem_comp_atom / chem_comp_bond
Remark 999
SEQUENCE The sequence here corresponds to a strain different than that found in the sequence ...SEQUENCE The sequence here corresponds to a strain different than that found in the sequence database (GenBank accession CAB98186).
structures with acceptable covalent geometry,structures with favorable non-bond energy,structures with the least restraint violations,structures with the lowest energy
Representative
Model #1
fewest violations,lowest energy
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Components
#1: Protein/peptide
GAGprotein
Mass: 4872.646 Da / Num. of mol.: 1 / Fragment: RESIDUES 390-431 / Mutation: C28H / Source method: obtained synthetically Details: Two peptides have been chemically synthesized with and without a 15N/13C labelled Histidine residue at position 28 References: UniProt: Q9PY17
Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
-
Experimental details
-
Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
2D TOCSY
1
2
1
2D NOESY
1
3
1
1H-15N HSQC
1
4
2
2D TOCSY
1
5
2
2D NOESY
NMR details
Text: The structure was determined using standard 2D homonuclear experiments and 1H-15N HSQC experiments.
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Sample preparation
Details
Solution-ID
Contents
Solvent system
1
2 mM His28(12-53)NCp7 90% H2O, 10% D2O with 3 equivalents of zinc
90% H2O, 10% D2O, pH6.6from278Kto323K
2
2 mM His28(12-53)NCp7 100% D2O with 3 equivalents of zinc
100% D2O, pH6.6from278Kto323K
Sample conditions
Conditions-ID
Ionic strength
pH
Pressure (kPa)
Temperature (K)
1
6mMZnSO4
6.6
ambient
278K
2
6mMZnSO4
6.6
ambient
293K
-
NMR measurement
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M
Radiation wavelength
Relative weight: 1
NMR spectrometer
Type: Bruker AMX / Manufacturer: Bruker / Model: AMX / Field strength: 600 MHz
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Processing
NMR software
Name
Version
Developer
Classification
XwinNMR
Version3.0
Bruker
collection
XwinNMR
Version3.0
Bruker
processing
Felix
Version98.0
Accelrys
dataanalysis
X-PLOR
Version3.851
Brunger
refinement
Refinement
Method: distance geometry, simulated annealing, molecular dynamics Software ordinal: 1 Details: The structure has been calculated using 339 NOE derived distance restraints.
NMR representative
Selection criteria: fewest violations,lowest energy
NMR ensemble
Conformer selection criteria: structures with acceptable covalent geometry,structures with favorable non-bond energy,structures with the least restraint violations,structures with the lowest energy Conformers calculated total number: 100 / Conformers submitted total number: 1
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