BMRB Entry 16845

Name: Cementoin backbone chemical assignment and spin relaxation
Published: 2010-09-14

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16845

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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:

Cementoin backbone chemical assignment and spin relaxation

Deposition date:

2010-04-07

Original release date:

2010-09-14

Authors:

Bellemare, Audrey; Morin, Sebastien; Gagne, Stephane; Bourbonnais, Yves

Citation:

Citation: Bellemare, Audrey; Vernoux, Nathalie; Morin, Sebastien; Gagne, Stephane; Bourbonnais, Yves. "Structural and antimicrobial properties of human pre-elafin/trappin-2 and derived peptides against Pseudomonas aeruginosa." BMC Microbiol. 10, 253-253 (2010).
PubMed: 20932308

Assembly members:

Assembly members:
cementoin, polymer, 38 residues, 3948.5 Da.

Natural source:

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

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET32

Entity Sequences (FASTA):

Entity Sequences (FASTA):
cementoin: AVTGVPVKGQDTVKGRVPFN GQDPVKGQVSVKGQDKVK

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	93
15N chemical shifts	33
1H chemical shifts	33
heteronuclear NOE values	34
T1 relaxation values	34
T2 relaxation values	34

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	cementoin	1

Entities:

Entity 1, cementoin 38 residues - 3948.5 Da.

1

ALA

VAL

THR

GLY

VAL

PRO

VAL

LYS

GLY

GLN

2

ASP

THR

VAL

LYS

GLY

ARG

VAL

PRO

PHE

ASN

3

GLY

GLN

ASP

PRO

VAL

LYS

GLY

GLN

VAL

SER

4

VAL

LYS

GLY

GLN

ASP

LYS

VAL

LYS

Samples:

sample_1: cementoin, [U-98% 13C; U-98% 15N], 0.5 mM; DSS 60 uM; sodium phosphate 50 mM; TFE, [U-2H], 50%; H2O 50%

sample_conditions_1: ionic strength: 50 mM; pH: 6.4; temperature: 275.15 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1

Software:

NMRView v5.2.2, One Moon Scientific Inc. - peak picking

NMRPipe v2.3, The Ad Bax Group - processing

Smartnotebook v5.0.5, PENCE - chemical shift assignment

NMR spectrometers:

Varian INOVA 600 MHz

DBJ	BAA02441 BAJ20362
EMBL	CAA11183 CAA79223 CAG47030
GB	AAA36483 AAB26371 AAH10952 AAX36425 AAX36873
REF	NP_001103981 NP_001129323 NP_001162039 NP_002629 XP_003825998
SP	P19957
AlphaFold	P19957