BMRB Entry 30445

Name: The NMR solution structure of CCL28
Published: 2018-06-26

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PDB ID: 6cws
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30445
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:

The NMR solution structure of CCL28

Deposition date:

2018-03-30

Original release date:

2018-06-26

Authors:

Thomas, M.; Peterson, F.; Volkman, B.

Citation:

Citation: Thomas, M.; He, J.; Peterson, F.; Suppler, A.; Volkman, B.. "The Solution Structure of CCL28 Reveals Structural Lability that Does Not Constrain Antifungal Activity." J. Mol. Biol. 430, 3266-3282 (2018).
PubMed: 29913161

Assembly members:

Assembly members:
entity_1, polymer, 108 residues, 12394.421 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: Aphyosemion etsamense Vector: pET28a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: SEAILPIASSCCTEVSHHIS RRLLERVNMCRIQRADGDCD LAAVILHVKRRRICVSPHNH TVKQWMKVQAAKKNGKGNVC HRKKHHGKRNSNRAHQGKHE TYGHKTPY

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list

Data type	Count
13C chemical shifts	434
15N chemical shifts	111
1H chemical shifts	701

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_1 108 residues - 12394.421 Da.

1

SER

GLU

ALA

ILE

LEU

PRO

ILE

ALA

SER

2

CYS

THR

GLU

VAL

SER

HIS

ILE

SER

3

ARG

LEU

GLU

ARG

VAL

ASN

MET

CYS

4

ARG

ILE

GLN

ARG

ALA

ASP

GLY

ASP

CYS

ASP

5

LEU

ALA

VAL

ILE

LEU

HIS

VAL

LYS

ARG

6

ARG

ILE

CYS

VAL

SER

PRO

HIS

ASN

HIS

7

THR

VAL

LYS

GLN

TRP

MET

LYS

VAL

GLN

ALA

8

ALA

LYS

ASN

GLY

LYS

GLY

ASN

VAL

CYS

9

HIS

ARG

LYS

HIS

GLY

LYS

ARG

ASN

10

SER

ASN

ARG

ALA

HIS

GLN

GLY

LYS

HIS

GLU

11

THR

TYR

GLY

HIS

LYS

THR

PRO

TYR

Samples:

sample_1: CCL28, [U-99% 13C; U-99% 15N], 0.7 mM; MES, [U-99% 2H], 25 mM; sodium azide 0.02%

sample_conditions_1: ionic strength: 15 mM; pH: 6.2; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v2.6, Bruker Biospin - collection

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

XEASY, Bartels et al. - data analysis

GARANT, Bartels, Guntert, Billeter and Wuthrich - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - geometry optimization

NMR spectrometers:

Bruker DRX 600.13 MHz

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