BMRB Entry 25525

Name: NMR structure of Neuromedin C in presence of SDS micelles
Published: 2015-10-12

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PDB ID: 2n0h
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25525
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: NMR structure of Neuromedin C in presence of SDS micelles

Deposition date: 2015-03-05 Original release date: 2015-10-12

Authors: Adrover, Miquel; Sanchis, Pilar; Vilanova, Bartolome; Pauwels, Kris; Martorell, Gabriel; Perez, Juan Jesus

Citation: Adrover, Miquel; Sanchis, Pilar; Vilanova, Bartolome; Pauwels, Kris; Martorell, Gabriel; Perez, J.. "Conformational ensembles of neuromedin C reveal a progressive coil-helix transition within a binding-induced folding mechanism" RSC ADV 5, 83074-83088 (2015).

Assembly members:
Neuromedin_C, polymer, 11 residues, 1123.295 Da.

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source: Production method: obtained from a vendor

Entity Sequences (FASTA):
Neuromedin_C: GNHWAVGHLMX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
heteronucl_NOEs
- heteronuclear_noe_list_1
heteronucl_T1_relaxation
- heteronuclear_T1_list_1
heteronucl_T2_relaxation
- heteronuclear_T2_list_1

Data type	Count
13C chemical shifts	34
15N chemical shifts	12
1H chemical shifts	69
T1 relaxation values	10
T2 relaxation values	10
heteronuclear NOE values	10

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity	1

Entities:

Entity 1, entity 11 residues - 1123.295 Da.

1

GLY

ASN

HIS

TRP

ALA

VAL

GLY

HIS

LEU

MET

2

NH2

Samples:

sample_1: entity 5.0 ± 0.1 mM; sodium acetate 10 ± 0.1 mM; DSS 1.6 ± 0.1 mM; SDS, [U-99% 2H], 150 ± 2 mM; H2O 90%; D2O 10%

sample_2: entity 5.0 ± 0.1 mM; sodium acetate 10 ± 0.1 mM; DSS 1.6 ± 0.1 mM; SDS 50 ± 0.5 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0.01 M; pH: 4.0; pressure: 1 atm; temperature: 273 K

sample_conditions_2: ionic strength: 0.01 M; pH: 4.0; pressure: 1 atm; temperature: 273 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_2
2D 15N-T1	sample_1	isotropic	sample_conditions_1
2D 15N-T2	sample_1	isotropic	sample_conditions_1
2D 15N- HET-NOE	sample_1	isotropic	sample_conditions_1

Software:

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

XEASY, Bartels et al. - chemical shift assignment, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - geometry optimization, refinement, structure solution

NMR spectrometers:

Bruker Avance 600 MHz

Biological Magnetic Resonance Data Bank