BMRB Entry 30443

Name: Three-Dimensional Structures of Cm-p1
Published: 2019-03-18

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PDB ID: 6ctg
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30443
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Three-Dimensional Structures of Cm-p1

Deposition date: 2018-03-23 Original release date: 2019-03-18

Authors: Alves, E.; Liao, L.

Citation: Alves, E.; Carvalho, O.; Franco, O.; Freitas, s.; Oliveira, A.; Verly, R.; Liao, L.. "Three-Dimensional Structures of Cm-p1 and [Phe 3]Cm-p1 analogs" To be Published ., .-..

Assembly members:
entity_1, polymer, 11 residues, 1225.402 Da.

Natural source: Common Name: Beaded periwinkle Taxonomy ID: 197001 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Cenchritis muricatus

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: SRSELIVHQRX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list

Data type	Count
13C chemical shifts	22
15N chemical shifts	9
1H chemical shifts	60

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 11 residues - 1225.402 Da.

1

SER

ARG

SER

GLU

LEU

ILE

VAL

HIS

GLN

ARG

2

NH2

Samples:

sample_1: cm-p1 1 mM; SDS-d25, [U-98% 2H], 100 mM; TMSP-d4, [U-98% 2H], 5 % v/v; H2O 90 % v/v; D2O, [U-99% 2H], 10 % v/v

sample_conditions_1: pH: 4; pressure: 1 atm; temperature: 298 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-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HMQC	sample_1	isotropic	sample_conditions_1

Software:

NMRView, Johnson, One Moon Scientific - chemical shift assignment

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - chemical shift calculation, refinement

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

TALOS, Cornilescu, Delaglio and Bax - geometry optimization

NMR spectrometers:

Bruker AvanceIII 500 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts