BMRB Entry 18363

Name: &#039;Backbone Chemical Shift Assignments for Scylla Serrata anti lipopolysaccharide Factor-24 (SsALF-24) peptide&#039;
Published: 2013-04-01

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PDB ID: 2mdl
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18363
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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:

'Backbone Chemical Shift Assignments for Scylla Serrata anti lipopolysaccharide Factor-24 (SsALF-24) peptide'

Deposition date:

2012-03-29

Original release date:

2013-04-01

Authors:

Reddy, K.V.R.; Sharma, Sachin; Yedery, Roshan; Barnwal, Ravi

Citation:

Citation: Sharma, Sachin; Barnwal, Ravi P; Yedery, RD; Reddy, KVR. "Structure and NMR assignments of Scylla Serrata anti lipopolysaccharide Factor-24 (SsALF-24)" .

Assembly members:

Assembly members:
Scylla_Serrata_anti_lipopolysaccharide_Factor-24, polymer, 24 residues, 3116.821 Da.

Natural source:

Natural source: Common Name: giant mud crab Taxonomy ID: 6761 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Scylla serrata

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Scylla_Serrata_anti_lipopolysaccharide_Factor-24: TCHIRRKPKFRKFKLYHEGK FWCP

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	48
15N chemical shifts	25
1H chemical shifts	154

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	SsALF-24 peptide	1

Entities:

Entity 1, SsALF-24 peptide 24 residues - 3116.821 Da.

1

THR

CYS

HIS

ILE

ARG

LYS

PRO

LYS

PHE

2

ARG

LYS

PHE

LYS

LEU

TYR

HIS

GLU

GLY

LYS

3

PHE

TRP

CYS

PRO

Samples:

sample_1: Scylla Serrata anti lipopolysaccharide Factor-24 0.5 mM; H2O 90%; D2O 10%

sample_conditions_1: pH: 7; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v3.0, Bruker Biospin - collection, processing

CcpNMR v2.1.5, CCPN - chemical shift assignment, data analysis, peak picking

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

TALOS+, Cornilescu, Delaglio and Bax - phi-psi angle calculation

NMR spectrometers:

Bruker Avance 800 MHz
Varian INOVA 600 MHz

PDB	2MDL
GB	ACH87655 AKF40834
SP	B5TTX7
AlphaFold	B5TTX7