Evidence: All NOEs consistent with monomeric structure
Type
Name
Symmetry operation
Number
identity operation
1_555
1
NMR ensembles
Data
Criteria
Number of conformers (submitted / calculated)
20 / 50
structures with acceptable covalent geometry
Representative
Model #1
lowest energy
-
Components
#1: Protein/peptide
Recifinmodulatorypeptide
Mass: 4924.441 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Axinella sp. 1 TF-2017 (invertebrata)
Has ligand of interest
N
-
Experimental details
-
Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Sample state
Spectrometer-ID
Type
1
1
1
isotropic
1
2D 1H-1H NOESY
1
2
1
isotropic
1
2D 1H-1H TOCSY
1
3
2
isotropic
1
2D 1H-1H NOESY
1
4
2
isotropic
1
2D 1H-1H TOCSY
1
5
2
isotropic
1
2D 1H-13C HSQC
-
Sample preparation
Details
Type
Solution-ID
Contents
Label
Solvent system
solution
1
4mg/mLrecifin, 90% H2O/10% D2O
H2O_sample
90% H2O/10% D2O
solution
2
4mg/mLrecifin, 100% D2O
D2O_sample
100% D2O
Sample
Conc. (mg/ml)
Component
Isotopic labeling
Solution-ID
4mg/mL
recifin
naturalabundance
1
4mg/mL
recifin
naturalabundance
2
Sample conditions
Ionic strength: 0 mM / Label: conditions_1 / pH: 4.85 / Pressure: ambient atm / Temperature: 298 K
-
NMR measurement
NMR spectrometer
Type: Bruker AVANCE III / Manufacturer: Bruker / Model: AVANCE III / Field strength: 600 MHz / Details: equipped with cryoprobe
-
Processing
NMR software
Name
Version
Developer
Classification
TopSpin
3.5
BrukerBiospin
collection
TopSpin
3.5
BrukerBiospin
processing
CcpNmr Analysis
2.4.1
CCPN
chemicalshiftassignment
XEASY
Bartelsetal.
dataanalysis
CYANA
3.97
Guntert, MumenthalerandWuthrich
structurecalculation
CNS
Brunger, Adams, Clore, Gros, NilgesandRead
refinement
Refinement
Method: simulated annealing / Software ordinal: 6 Details: Structures calculated with erosion angle dynamics then refined and minimized in explicit water using Cartesian dynamics
NMR representative
Selection criteria: lowest energy
NMR ensemble
Conformer selection criteria: structures with acceptable covalent geometry Conformers calculated total number: 50 / Conformers submitted total number: 20
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