BMRB Entry 36109

Name: NMR-Based Model of the 22 Amino Acid Peptide in Polysialyltransferase Domain (PSTD) of the Polysialyltransferase ST8Sia IV
Published: 2018-01-02

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PDB ID: 5y22
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36109
MolProbity Validation Chart

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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:

NMR-Based Model of the 22 Amino Acid Peptide in Polysialyltransferase Domain (PSTD) of the Polysialyltransferase ST8Sia IV

Deposition date:

2017-07-23

Original release date:

2018-01-02

Authors:

Lu, B.; Liao, S.; Huang, J.; Lu, Z.; Chen, D.; Liu, X.; Zhou, G.; Huang, R.

Citation:

Citation: Lu, B.; Liao, S.; Chen, D.; Liu, X.; Zhou, G.; Huang, R.. "NMR-Based Model of the 22 Amino Acid Peptide in Polysialyltransferase Domain (PSTD) of the Polysialyltransferase ST8Sia IV" .

Assembly members:

Assembly members:
entity_1, polymer, 22 residues, 2624.181 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: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: LRLIHAVRGYWLTNKVPIKR PS

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	79
15N chemical shifts	19
1H chemical shifts	162

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 22 residues - 2624.181 Da.

1

LEU

ARG

LEU

ILE

HIS

ALA

VAL

ARG

GLY

TYR

2

TRP

LEU

THR

ASN

LYS

VAL

PRO

ILE

LYS

ARG

3

PRO

SER

Samples:

sample_1: 22AA-PSTD peptide 1.0 mM; trifluoroethanol-d3, [U-2H], 40%; H2O 60%

sample_conditions_1: ionic strength: 0 mM; pH: 6.7; 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 NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1

Software:

Analysis v2.4, CCPN - data analysis

CNS v1.2.1, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

NMRPipe v8.9, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

ARIA v2.3.1, Linge, O'Donoghue and Nilges - structure calculation

NMR spectrometers:

Agilent DD2 800 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks