BMRB Entry 30768

Name: Structure of the Self-Association Domain of Swallow
Published: 2021-03-19

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PDB ID: 6xor
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30768
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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: Structure of the Self-Association Domain of Swallow PubMed: 33641207

Deposition date: 2020-07-07 Original release date: 2021-03-19

Authors: Loening, N.; Barbar, E.

Citation: Loening, N.; Barbar, E.. "Structural characterization of the self-association domain of swallow" Protein Sci. 30, 1056-1063 (2021).

Assembly members:
entity_1, polymer, 71 residues, 8559.464 Da.

Natural source: Common Name: Fruit fly Taxonomy ID: 7227 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Drosophila melanogaster

Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3) Vector: Champion pET SUMO

Entity Sequences (FASTA):
entity_1: SFDRLLAENESLQQKINSLE VEAKRLQGFNEYVQERLDRI TDDFVKMKDNFETLRTELSE AQQKLRRQQDN

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	345
15N chemical shifts	89
1H chemical shifts	535

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1
2	unit_2	1

Entities:

Entity 1, unit_1 71 residues - 8559.464 Da.

1

SER

PHE

ASP

ARG

LEU

ALA

GLU

ASN

GLU

2

SER

LEU

GLN

LYS

ILE

ASN

SER

LEU

GLU

3

VAL

GLU

ALA

LYS

ARG

LEU

GLN

GLY

PHE

ASN

4

GLU

TYR

VAL

GLN

GLU

ARG

LEU

ASP

ARG

ILE

5

THR

ASP

PHE

VAL

LYS

MET

LYS

ASP

ASN

6

PHE

GLU

THR

LEU

ARG

THR

GLU

LEU

SER

GLU

7

ALA

GLN

LYS

LEU

ARG

GLN

ASP

8

ASN

Samples:

sample_1: Residues 205-275 of Swallow, [U-99% 13C; U-99% 15N], 0.5 mM; sodium chloride 10 mM; MES 20 mM; sodium azide 1 mM; DSS 0.2 mM

sample_2: Residues 205-275 of Swallow, [U-99% 13C; U-99% 15N], 0.4 mM; sodium chloride 10 mM; MES 20 mM; sodium azide 1 mM; DSS 0.2 mM; unlabeled Residues 205-275 of Swallow 0.4 mM

sample_conditions_1: ionic strength: 30 mM; pH: 5.6; pressure: 1 atm; temperature: 313 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_2	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_2	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HN(COCA)CB	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1

Software:

CNS v1.21, Brunger A. T. et.al. - refinement

ARIA v2.3.2, Linge, O'Donoghue and Nilges - structure calculation

CcpNmr Analysis v2.5, CCPN - chemical shift assignment, peak picking

NMR spectrometers:

Bruker AVANCE III 950 MHz
Bruker AVANCE II 600 MHz
Bruker AVANCE III 900 MHz
Bruker AVANCE III 700 MHz
Bruker AVANCE III HD 800 MHz

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