Mass: 3973.698 Da / Num. of mol.: 1 / Mutation: C3(ABU), C35(ABU), M21A / Source method: obtained synthetically Details: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE SEQUENCE OF THIS PEPTIDE IS NATURALLY FOUND IN STICHODACTYLA HELIANTHUS. References: UniProt: P29187
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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
NMR details
Text: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR TECHNIQUES.
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Sample preparation
Details
Contents: 5.6 MM [ABU3,35]SHK12-28,17-32; 90% H2O, 10% D2O (V/V)
Sample conditions
Ionic strength: 5.6 mM PEPTIDE / pH: 5 / Pressure: AMBIENT / Temperature: 293.0 K
Crystal grow
*PLUS
Method: other / Details: NMR
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NMR measurement
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Bruker DRX
Bruker
DRX
600
1
Bruker AMX
Bruker
AMX
500
2
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Processing
NMR software
Name
Version
Developer
Classification
XwinNMR
2.1
BRUKER
collection
XEASY
1.3.7
BARTELS
dataanalysis
DYANA
1.4
GUNTERT
structuresolution
X-PLOR
1.3
BRUNGER
refinement
CHARMM
19
BROOKS
refinement
Refinement
Method: THE STRUCTURES WERE REFINED USING DISTANCE GEOMETRY, SIMULATED ANNEALING, MOLECULAR DYNAMICS Software ordinal: 1 Details: THE STRUCTURES ARE BASED ON 328 NOE-DERIVED DISTANCE CONSTRAINTS AND 26 DIHEDRAL ANGLE RESTRAINTS
NMR representative
Selection criteria: closest to the average
NMR ensemble
Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 50 / Conformers submitted total number: 20
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