BMRB Entry 17149

Name: Folding Intermediate of the Fyn SH3 A39V/N53P/V55L from NMR Relaxation Dispersion Experiments
Published: 2012-08-01

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PDB ID: 2l2p
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR17149
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Folding Intermediate of the Fyn SH3 A39V/N53P/V55L from NMR Relaxation Dispersion Experiments

Deposition date: 2010-08-25 Original release date: 2012-08-01

Authors: Neudecker, Philipp; Robustelli, Paul; Cavalli, Andrea; Vendruscolo, Michele; Kay, Lewis

Citation: Neudecker, Philipp; Robustelli, Paul; Cavalli, Andrea; Walsh, Patrick; Lundstrom, Patrik; Zarrine-Afsar, Arash; Vendruscolo, Michele; Kay, Lewis. "High-Resolution Structure of an Amyloidogenic Low-Populated Folding Intermediate from NMR Relaxation Dispersion Experiments" Not known ., .-..

Assembly members:
Fyn_SH3_A39V-N53P-V55L, polymer, 66 residues, 7532.2 Da.

Natural source: Common Name: Chicken Taxonomy ID: 9031 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Gallus gallus

Experimental source: Production method: recombinant technology Host organism: Escherichia coli

Entity Sequences (FASTA):
Fyn_SH3_A39V-N53P-V55L: GAMVQISTLFEALYDYEART EDDLSFHKGEKFQILNSSEG DWWEVRSLTTGETGYIPSPY LAPVDR

Data sets:

assigned_chemical_shifts
- assignments_fynsh3a39vn53pv55l
- assignments_fynsh3a39vn53pv55l_intermediate

Data type	Count
13C chemical shifts	314
15N chemical shifts	122
1H chemical shifts	505

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Entity Assembly ID	Entity Name	Entity ID
1	native	1
2	intermediate	1
3	unfolded	1

Samples:

sample_15N_H2O: Fyn SH3 A39V/N53P/V55L, [U-15N], 0.7 mM; EDTA 0.2 mM; sodium azide 0.05%; potassium phosphate 50 mM; H2O 90%; D2O 10%

sample_15N2H_H2O: Fyn SH3 A39V/N53P/V55L, [U-15N; U-2H], 1.0 mM; EDTA 0.2 mM; sodium azide 0.05%; potassium phosphate 50 mM; H2O 90%; D2O 10%

sample_15N2H_H2O_Pf1: Fyn SH3 A39V/N53P/V55L, [U-15N; U-2H], 0.8 mM; EDTA 0.2 mM; sodium azide 0.05%; potassium phosphate 50 mM; Pf1 phage 24 mg/ml; H2O 90%; D2O 10%

sample_15N2H_H2O_PEG: Fyn SH3 A39V/N53P/V55L, [U-15N; U-2H], 0.5 mM; EDTA 0.2 mM; sodium azide 0.05%; potassium phosphate 50 mM; PEG/hexanol uncertain v/v; H2O 90%; D2O 10%

sample_13C15N2H_H2O: Fyn SH3 A39V/N53P/V55L, [U-13C; U-15N; U-2H], 1.2 mM; EDTA 0.2 mM; sodium azide 0.05%; potassium phosphate 50 mM; H2O 90%; D2O 10%

sample_13C15N2H_H2O_Pf1: Fyn SH3 A39V/N53P/V55L, [U-13C; U-15N; U-2H], 0.8 mM; EDTA 0.2 mM; sodium azide 0.05%; potassium phosphate 50 mM; Pf1 phage 36 mg/ml; H2O 90%; D2O 10%

sample_13C15N50%2H_H2O: Fyn SH3 A39V/N53P/V55L, [U-13C; U-15N; U-50% 2H], 1.0 mM; EDTA 0.2 mM; sodium azide 0.05%; potassium phosphate 50 mM; H2O 90%; D2O 10%

sample_13C15N50%2H_D2O: Fyn SH3 A39V/N53P/V55L, [U-13C; U-15N; U-50% 2H], 1.0 mM; EDTA 0.2 mM; sodium azide 0.05%; potassium phosphate 50 mM; D2O 100%

sample_2-13C15N_D2O: Fyn SH3 A39V/N53P/V55L, [2, $Fyn_SH3_A39V-N53P-V55L 1.0; 17149, 9, 0.2; 17149, 9, 0.05; 17149, 9, 50; 17149, 9, 100; 17149, 9,

sample_1-13C15N_H2O: Fyn SH3 A39V/N53P/V55L, [1, $Fyn_SH3_A39V-N53P-V55L 1.0; 17149, 10, 0.2; 17149, 10, 0.05; 17149, 10, 50; 17149, 10, 90; 17149, 10, 10; 17149, 10,

sample_1-13C15N_D2O: Fyn SH3 A39V/N53P/V55L, [1, $Fyn_SH3_A39V-N53P-V55L 1.2; 17149, 11, 0.2; 17149, 11, 0.05; 17149, 11, 50; 17149, 11, 10; 17149, 11,

sample_conditions_1: ionic strength: 50 mM; pH: 7.0; pressure: 1 atm; temperature: 293.15 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_15N2H_H2O	isotropic	sample_conditions_1
3D 1H-15N NOESY-HSQC	sample_15N_H2O	isotropic	sample_conditions_1
3D HNCO	sample_13C15N50%2H_H2O	isotropic	sample_conditions_1
3D HNCA	sample_13C15N50%2H_H2O	isotropic	sample_conditions_1
3D C(CO)NH	sample_13C15N50%2H_H2O	isotropic	sample_conditions_1
2D 1H-13C CTHSQC	sample_13C15N50%2H_D2O	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1-13C15N_H2O	isotropic	sample_conditions_1
15N SQ CPMG	sample_15N2H_H2O	isotropic	sample_conditions_1
15N SQ CPMG	sample_15N2H_H2O	isotropic	sample_conditions_1
15N TROSY/AntiTROSY CPMG	sample_15N2H_H2O	isotropic	sample_conditions_1
15N TROSY/AntiTROSY CPMG	sample_15N2H_H2O	isotropic	sample_conditions_1
15N SQ CPMG	sample_15N2H_H2O_Pf1	anisotropic	sample_conditions_1
15N SQ CPMG	sample_15N2H_H2O_Pf1	anisotropic	sample_conditions_1
15N TROSY/AntiTROSY CPMG	sample_15N2H_H2O_Pf1	anisotropic	sample_conditions_1
15N TROSY/AntiTROSY CPMG	sample_15N2H_H2O_Pf1	anisotropic	sample_conditions_1
15N SQ CPMG	sample_15N2H_H2O_PEG	anisotropic	sample_conditions_1
15N SQ CPMG	sample_15N2H_H2O_PEG	anisotropic	sample_conditions_1
15N TROSY/AntiTROSY CPMG	sample_15N2H_H2O_PEG	anisotropic	sample_conditions_1
15N TROSY/AntiTROSY CPMG	sample_15N2H_H2O_PEG	anisotropic	sample_conditions_1
1HN SQ CPMG	sample_15N2H_H2O	isotropic	sample_conditions_1
1HN SQ CPMG	sample_15N2H_H2O	isotropic	sample_conditions_1
15N SQ CPMG	sample_13C15N50%2H_H2O	isotropic	sample_conditions_1
13CO SQ CPMG	sample_13C15N50%2H_H2O	isotropic	sample_conditions_1
13CO SQ CPMG	sample_13C15N50%2H_H2O	isotropic	sample_conditions_1
15N SQ CPMG	sample_13C15N2H_H2O	isotropic	sample_conditions_1
13CO SQ CPMG	sample_13C15N2H_H2O	isotropic	sample_conditions_1
13CO SQ CPMG	sample_13C15N2H_H2O	isotropic	sample_conditions_1
15N SQ CPMG	sample_13C15N2H_H2O_Pf1	anisotropic	sample_conditions_1
13CO SQ CPMG	sample_13C15N2H_H2O_Pf1	anisotropic	sample_conditions_1
13CO SQ CPMG	sample_13C15N2H_H2O_Pf1	anisotropic	sample_conditions_1
13CA SQ CPMG	sample_2-13C15N_D2O	isotropic	sample_conditions_1
13CA SQ CPMG	sample_2-13C15N_D2O	isotropic	sample_conditions_1
13CA SQ CPMG	sample_1-13C15N_D2O	isotropic	sample_conditions_1
13CA SQ CPMG	sample_1-13C15N_D2O	isotropic	sample_conditions_1
1HA SQ CPMG	sample_13C15N50%2H_D2O	isotropic	sample_conditions_1
1HA SQ CPMG	sample_13C15N50%2H_D2O	isotropic	sample_conditions_1
13CH3 SQ CPMG	sample_1-13C15N_H2O	isotropic	sample_conditions_1
13CH3 SQ CPMG	sample_1-13C15N_H2O	isotropic	sample_conditions_1

Biological Magnetic Resonance Data Bank

BMRB Entry 17149

Title: Folding Intermediate of the Fyn SH3 A39V/N53P/V55L from NMR Relaxation Dispersion Experiments

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